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ChemSpider 2D Image | 3-PHENYLSULFONYLPROPIONITRILE | C9H9NO2S

3-PHENYLSULFONYLPROPIONITRILE

  • Molecular FormulaC9H9NO2S
  • Average mass195.238 Da
  • Monoisotopic mass195.035400 Da
  • ChemSpider ID74375

More details:

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

10154-75-3 [RN]
3-(Phenylsulfonyl)propanenitrile [ACD/IUPAC Name]
3-(Phénylsulfonyl)propanenitrile [French] [ACD/IUPAC Name]
3-(Phenylsulfonyl)propannitril [German] [ACD/IUPAC Name]
3-(PHENYLSULFONYL)PROPIONITRILE
3-PHENYLSULFONYLPROPIONITRILE
MFCD00047798 [MDL number]
Propanenitrile, 3-(phenylsulfonyl)- [ACD/Index Name]
[10154-75-3] [RN]
233-424-1 [EINECS]
More...

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

AI3-14259 [DBID]
Enamine_005271 [DBID]
NSC71443 [DBID]
ZINC01696832 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 425.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 210.9±26.5 °C
Index of Refraction: 1.539
Molar Refractivity: 49.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 55.05
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 55.05
Polar Surface Area: 66 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 157.6±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  2.165e+004
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -7.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0897
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.1951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6291
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 7.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.000839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5094 E-12 cm3/molecule-sec
      Half-Life =     7.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.2
      Log Koc:  2.185 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+006  hours   (4.962E+004 days)
    Half-Life from Model Lake : 1.299E+007  hours   (5.413E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00959         170          1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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