122-34-9
Product Name:
Simazine
Formula:
C7H12ClN5
Synonyms:
2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Simazine is a white to off-white crystalline powder. (NTP, 1992) |
|---|---|
| Color/Form | White solid |
| Melting Point | 437 to 441 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 72 °F (NTP, 1992) |
| Density | 1.302 at 68 °F (NTP, 1992) - Denser than water; will sink |
| Vapor Pressure | 6.1e-09 mmHg at 68 °F (NTP, 1992) |
| LogP | log Kow = 2.18 |
| Stability/Shelf Life | VERY STABLE OVER SEVERAL YR OF SHELF LIFE, & ONLY SLIGHTLY SENSITIVE TO NATURAL LIGHT & EXTREME TEMPERATURES WHICH WOULD OCCUR NORMALLY. |
| Decomposition | When heated to decomposition it emits very toxic fumes of /hydrogen chloride/ and nitrous oxides. |
| Ionization Efficiency | Positive |
| Dissociation Constants | pKa = 1.62 at 20 °C |
| Collision Cross Section | 142.09 Ų [M+H]+ [CCS Type: TW] |
| Kovats Retention Index | 1714 1690 1704 1720 1711 1722 1723 1690 1723 1709.5 1702.3 1713.6 1749 1730.8 1701.9 1690 1708.7 |
| Other Experimental Properties | Relatively stable in neutral, weakly acidic and weakly alkaline media. Rapidly hydrolyzed by stronger acids and bases; calculated half-lives: 8.8 days at pH 1, 3.7 days at pH 13 (20 °C). Decomposed by UV irradiation (approx. 90% in 96 hr). |
| Chemical Classes | Pesticides -> Herbicides, Triazine |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H351:Carcinogenicity H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P202:Do not handle until all safety precautions have been read and understood. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P273:Avoid release to the environment. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P308+P313:IF exposed or concerned: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 201.66 g/mol |
|---|---|
| XLogP3 | 2.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 201.0781231 g/mol |
| Monoisotopic Mass | 201.0781231 g/mol |
| Topological Polar Surface Area | 62.7 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 131 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Simazine is a white to off-white crystalline powder. (NTP, 1992)