ChemSpider 2D Image | (Phenylsulfanyl)acetonitrile | C8H7NS

(Phenylsulfanyl)acetonitrile

  • Molecular FormulaC8H7NS
  • Average mass149.213 Da
  • Monoisotopic mass149.029922 Da
  • ChemSpider ID71226

More details:






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

(Phenylsulfanyl)acetonitril [German] [ACD/IUPAC Name]
(Phenylsulfanyl)acetonitrile [ACD/IUPAC Name]
(Phénylsulfanyl)acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-(phenylthio)- [ACD/Index Name]
"ACETONITRILE, (PHENYLTHIO)-"
(Phenylmercapto)acetonitrile
(Phenylthio)acetonitrile
(phenylthio)acetonitrile, 98%
[5219-61-4]
2-(phenylsulfanyl)acetonitrile
More...

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

79178_FLUKA [DBID]
BRN 2042078 [DBID]
MFCD00019831 [DBID]
ZINC02163480 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 263.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 113.3±22.6 °C
Index of Refraction: 1.587
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.85
ACD/KOC (pH 5.5): 240.11
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.85
ACD/KOC (pH 7.4): 240.11
Polar Surface Area: 49 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 130.8±5.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0042  (Modified Grain method)
    Subcooled liquid VP: 0.00586 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):  1732
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1119.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.761E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -5.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4304
   Biowin6 (MITI Non-Linear Model):   0.3734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6031
 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):  0.781 Pa (0.00586 mm Hg)
  Log Koa (Koawin est  ): 7.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E-006 
       Octanol/air (Koa) model:  3.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000139 
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.000308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9549 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  333.9
      Log Koc:  2.524 

 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 = 0.544 (BCF = 3.501)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+004  hours   (457.8 days)
    Half-Life from Model Lake :   1.2E+005  hours   (4998 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.767           18.4         1000       
   Water     31.3            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 517 hr




                    

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