Dimethylcarbamothioic chloride C3H6ClNS structure

Flashcard maker : Jazzlyn Howe

Molecular FormulaC3H6ClNS
Average mass123.604 Da
Density1.2┬▒0.1 g/cm3
Boiling Point287.4┬▒9.0 °C at 760 mmHg
Flash Point98.3┬▒0.0 °C
Molar Refractivity31.8┬▒0.3 cm3
Polarizability12.6┬▒0.5 10-24cm3
Surface Tension44.2┬▒3.0 dyne/cm
Molar Volume101.7┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      39-43 ┬░C SynQuest
      42 ┬░C TCI D2113
      42.5 ┬░C Jean-Claude Bradley Open Melting Point Dataset 17579
      39-43 ┬░C Alfa Aesar H60104
      39-43 ┬░C SynQuest 56781, P911-A-76
      39-43 ┬░C LabNetwork LN00224690
    • Experimental Boiling Point:

      90-95 ┬░C Alfa Aesar H60104
      90-95 ┬░C / 0.5 mmHg (336.0633-344.1475 ┬░C / 760 mmHg)
      SynQuest 56781, P911-A-76
    • Experimental Flash Point:

      98 ┬░C Alfa Aesar
      98 ┬░F (36.6667 ┬░C)
      Alfa Aesar H60104
      98 ┬░C SynQuest 56781, P911-A-76
      209 ┬░C LabNetwork LN00224690
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      39-43 ┬░C J&K Scientific 996593
      42 ┬░C TCI
      42 ┬░C TCI D2113
  • Miscellaneous
    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar H60104
      22-34 Alfa Aesar H60104
      8 Alfa Aesar H60104
      C Abblis Chemicals AB1002409
      Corrosive SynQuest 56781, P911-A-76
      Danger Alfa Aesar H60104
      Danger Biosynth W-107947
      GHS05; GHS07 Biosynth W-107947
      H302; H314; H317 Biosynth W-107947
      H314-H302 Alfa Aesar H60104
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H60104
      P280; P305+P351+P338; P310 Biosynth W-107947
      R22,R34 SynQuest 56781, P911-A-76
      S3/7,S6,S22,S24/25,S26,S36/37/39,S45 SynQuest 56781, P911-A-76
  • Gas Chromatography
    • Retention Index (Kovats):

      931 (estimated with error: 89) NIST Spectra mainlib_73639, replib_160532

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 AgencyÔÇÖs 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 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member