Dimethylcarbamothioic chloride C3H6ClNS structure – Flashcards
Flashcard maker : Jazzlyn Howe
Contents
| Molecular Formula | C3H6ClNS |
| Average mass | 123.604 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 287.4±9.0 °C at 760 mmHg |
| Flash Point | 98.3±0.0 °C |
| Molar Refractivity | 31.8±0.3 cm3 |
| Polarizability | 12.6±0.5 10-24cm3 |
| Surface Tension | 44.2±3.0 dyne/cm |
| Molar Volume | 101.7±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 287.4±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.7±3.0 kJ/mol |
| Flash Point: | 98.3±0.0 °C |
| Index of Refraction: | 1.538 |
| Molar Refractivity: | 31.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.85 |
| ACD/LogD (pH 5.5): | 1.14 |
| ACD/BCF (pH 5.5): | 4.36 |
| ACD/KOC (pH 5.5): | 99.80 |
| ACD/LogD (pH 7.4): | 1.14 |
| ACD/BCF (pH 7.4): | 4.36 |
| ACD/KOC (pH 7.4): | 99.80 |
| Polar Surface Area: | 35 Å2 |
| Polarizability: | 12.6±0.5 10-24cm3 |
| Surface Tension: | 44.2±3.0 dyne/cm |
| Molar Volume: | 101.7±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) = -0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.47 (Adapted Stein & Brown method) Melting Pt (deg C): -20.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16 (Modified Grain method) MP (exp database): 42.5 deg C Subcooled liquid VP: 5.99 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.089e+005 log Kow used: -0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65286 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.239E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.39 (KowWin est) Log Kaw used: -3.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7875 Biowin2 (Non-Linear Model) : 0.8901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6986 (weeks-months) Biowin4 (Primary Survey Model) : 3.7742 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4730 Biowin6 (MITI Non-Linear Model): 0.3193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0944 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): 799 Pa (5.99 mm Hg) Log Koa (Koawin est ): 3.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E-009 Octanol/air (Koa) model: 2.97E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-007 Mackay model : 3.01E-007 Octanol/air (Koa) model: 2.38E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5296 E-12 cm3/molecule-sec Half-Life = 4.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.740 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.18E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.788 Log Koc: 0.680 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 = 0.500 (BCF = 3.162) log Kow used: -0.39 (estimated) Volatilization from Water: Henry LC: 8.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 80.13 hours (3.339 days) Half-Life from Model Lake : 967.4 hours (40.31 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.37 101 1000 Water 53.2 900 1000 Soil 42.4 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 543 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.47 (Adapted Stein & Brown method) Melting Pt (deg C): -20.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16 (Modified Grain method) MP (exp database): 42.5 deg C Subcooled liquid VP: 5.99 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.089e+005 log Kow used: -0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65286 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.239E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.39 (KowWin est) Log Kaw used: -3.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7875 Biowin2 (Non-Linear Model) : 0.8901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6986 (weeks-months) Biowin4 (Primary Survey Model) : 3.7742 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4730 Biowin6 (MITI Non-Linear Model): 0.3193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0944 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): 799 Pa (5.99 mm Hg) Log Koa (Koawin est ): 3.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E-009 Octanol/air (Koa) model: 2.97E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-007 Mackay model : 3.01E-007 Octanol/air (Koa) model: 2.38E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5296 E-12 cm3/molecule-sec Half-Life = 4.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.740 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.18E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.788 Log Koc: 0.680 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 = 0.500 (BCF = 3.162) log Kow used: -0.39 (estimated) Volatilization from Water: Henry LC: 8.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 80.13 hours (3.339 days) Half-Life from Model Lake : 967.4 hours (40.31 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.37 101 1000 Water 53.2 900 1000 Soil 42.4 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 543 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.47 (Adapted Stein & Brown method) Melting Pt (deg C): -20.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16 (Modified Grain method) MP (exp database): 42.5 deg C Subcooled liquid VP: 5.99 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.089e+005 log Kow used: -0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65286 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.239E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.39 (KowWin est) Log Kaw used: -3.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7875 Biowin2 (Non-Linear Model) : 0.8901 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6986 (weeks-months) Biowin4 (Primary Survey Model) : 3.7742 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4730 Biowin6 (MITI Non-Linear Model): 0.3193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0944 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): 799 Pa (5.99 mm Hg) Log Koa (Koawin est ): 3.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E-009 Octanol/air (Koa) model: 2.97E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-007 Mackay model : 3.01E-007 Octanol/air (Koa) model: 2.38E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5296 E-12 cm3/molecule-sec Half-Life = 4.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.740 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.18E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.788 Log Koc: 0.680 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 = 0.500 (BCF = 3.162) log Kow used: -0.39 (estimated) Volatilization from Water: Henry LC: 8.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 80.13 hours (3.339 days) Half-Life from Model Lake : 967.4 hours (40.31 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.37 101 1000 Water 53.2 900 1000 Soil 42.4 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 543 hr
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