ChemSpider 2D Image | (Ethylsulfanyl)acetonitrile | C4H7NS

(Ethylsulfanyl)acetonitrile

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID13939327

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(Ethylsulfanyl)acetonitril [German] [ACD/IUPAC Name]
(Ethylsulfanyl)acetonitrile [ACD/IUPAC Name]
(Éthylsulfanyl)acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-(ethylthio)- [ACD/Index Name]
2-(ethylsulfanyl)acetonitrile
2-(ETHYLSULFANYL)ACETONITRILE|2-(ETHYLSULFANYL)ACETONITRILE
53250-09-2 [RN]
MFCD11136384 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 176.6±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 60.6±22.6 °C
Index of Refraction: 1.471
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.87
ACD/KOC (pH 5.5): 73.93
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.87
ACD/KOC (pH 7.4): 73.93
Polar Surface Area: 49 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 101.9±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.83  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.694e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.101E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -4.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8932  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5821
   Biowin6 (MITI Non-Linear Model):   0.6720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  101 Pa (0.755 mm Hg)
  Log Koa (Koawin est  ): 5.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-008 
       Octanol/air (Koa) model:  3.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-006 
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  2.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5367 E-12 cm3/molecule-sec
      Half-Life =     1.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.23
      Log Koc:  1.451 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1361  hours   (56.71 days)
    Half-Life from Model Lake : 1.493E+004  hours   (622.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.12            24.4         1000       
   Water     44.6            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 380 hr




                    

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