Thiram C6H12N2S4 structure – Flashcards
Flashcard maker : Martha Hill
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C6H12N2S4 |
| Average mass | 240.433 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 307.4±25.0 °C at 760 mmHg |
| Flash Point | 139.7±23.2 °C |
| Molar Refractivity | 67.9±0.3 cm3 |
| Polarizability | 26.9±0.5 10-24cm3 |
| Surface Tension | 67.9±3.0 dyne/cm |
| Molar Volume | 180.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 307.4±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.8±3.0 kJ/mol |
| Flash Point: | 139.7±23.2 °C |
| Index of Refraction: | 1.678 |
| Molar Refractivity: | 67.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.75 |
| ACD/LogD (pH 5.5): | 1.94 |
| ACD/BCF (pH 5.5): | 17.57 |
| ACD/KOC (pH 5.5): | 270.81 |
| ACD/LogD (pH 7.4): | 1.94 |
| ACD/BCF (pH 7.4): | 17.57 |
| ACD/KOC (pH 7.4): | 270.81 |
| Polar Surface Area: | 121 Å2 |
| Polarizability: | 26.9±0.5 10-24cm3 |
| Surface Tension: | 67.9±3.0 dyne/cm |
| Molar Volume: | 180.0±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.70 Log Kow (Exper. database match) = 1.73 Exper. Ref: Tomlin,C (2003) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.43 (Adapted Stein & Brown method) Melting Pt (deg C): 107.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method) MP (exp database): 155.6 deg C BP (exp database): 129 @ 20 mm Hg deg C VP (exp database): 1.73E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.000339 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9064 log Kow used: 1.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 30 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 30.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-005 atm-m3/mole Group Method: Incomplete Exper Database: 3.04E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.804E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (exp database) Log Kaw used: -4.906 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6331 Biowin2 (Non-Linear Model) : 0.4001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6679 (weeks-months) Biowin4 (Primary Survey Model) : 3.5009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0015 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5178 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0452 Pa (0.000339 mm Hg) Log Koa (Koawin est ): 6.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64E-005 Octanol/air (Koa) model: 1.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00239 Mackay model : 0.00528 Octanol/air (Koa) model: 8.49E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 362.0592 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.270 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00384 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.632 (BCF = 4.286) log Kow used: 1.73 (expkow database) Volatilization from Water: Henry LC: 3.04E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2988 hours (124.5 days) Half-Life from Model Lake : 3.272E+004 hours (1364 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0498 0.709 1000 Water 36.8 900 1000 Soil 63 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 721 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
