2-chloroethyl ethylsulfide C4H9ClS structure – Flashcards

Flashcard maker : Ewan Tanner

C4H9ClS structure
Molecular Formula C4H9ClS
Average mass 124.632 Da
Density 1.0±0.1 g/cm3
Boiling Point 156.1±13.0 °C at 760 mmHg
Flash Point 52.2±0.0 °C
Molar Refractivity 33.4±0.3 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 119.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      156-157 °C SynQuest 5166-5-01
      156-157 °C LabNetwork LN00226089
    • Experimental Flash Point:

      52 °C SynQuest 5166-5-01
      52 °C LabNetwork LN00226089
    • Experimental Gravity:

      25 g/mL SynQuest 5166-5-01
      1.07 g/mL SynQuest 5166-5-01
    • Experimental Refraction Index:

      1.4885 SynQuest 5166-5-01
  • Miscellaneous
    • Safety:

      Danger Biosynth W-108986
      GHS02; GHS05; GHS06; GHS08 Biosynth W-108986
      H226; H301; H311; H314; H331; H350 Biosynth W-108986
      IRRITANT Matrix Scientific 039946
      P201; P261; P280; P305+P351+P338; P310 Biosynth W-108986
      R10,R20/21,R25,R34,R41,R45 SynQuest 5166-5-01
      S23,S24/25,S26,S36/337/39,S45,S53 SynQuest 5166-5-01
  • Gas Chromatography
    • Retention Index (Kovats):

      895 (estimated with error: 89) NIST Spectra mainlib_238064, replib_226287

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 156.1±13.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 52.2±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.35
ACD/KOC (pH 5.5): 437.58
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.35
ACD/KOC (pH 7.4): 437.58
Polar Surface Area: 25 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 119.9±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) = 2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 154.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.96 (Mean VP of Antoine & Grain methods)
 BP (exp database): 156.5 deg C
 VP (exp database): 3.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1392
 log Kow used: 2.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1061.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.88E-004 atm-m3/mole
 Group Method: 4.45E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.487E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.16 (KowWin est)
 Log Kaw used: -1.700 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.860
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5768
 Biowin2 (Non-Linear Model) : 0.3512
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7506 (weeks )
 Biowin4 (Primary Survey Model) : 3.5673 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4911
 Biowin6 (MITI Non-Linear Model): 0.4005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8198
 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): 453 Pa (3.4 mm Hg)
 Log Koa (Koawin est ): 3.860
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.62E-009 
 Octanol/air (Koa) model: 1.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.39E-007 
 Mackay model : 5.29E-007 
 Octanol/air (Koa) model: 1.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.2117 E-12 cm3/molecule-sec
 Half-Life = 0.876 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.511 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 3.84E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 0.960 (BCF = 9.111)
 log Kow used: 2.16 (estimated)

 Volatilization from Water:
 Henry LC: 4.45E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 15.83 hours
 Half-Life from Model Lake : 266.3 hours (11.09 days)

 Removal In Wastewater Treatment:
 Total removal: 4.71 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.28 percent
 Total to Air: 2.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.42 21 1000 
 Water 29 360 1000 
 Soil 68.5 720 1000 
 Sediment 0.123 3.24e+003 0 
 Persistence Time: 393 hr




 

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