ChemSpider 2D Image | MFCD00222076 | C10H11NO2S

MFCD00222076

  • Molecular FormulaC10H11NO2S
  • Average mass209.265 Da
  • Monoisotopic mass209.051056 Da
  • ChemSpider ID244289

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

3-(Toluene-4-sulfonyl)-propionitrile
3-[(4-Methylphenyl)sulfonyl]propanenitrile [ACD/IUPAC Name]
3-[(4-Méthylphényl)sulfonyl]propanenitrile [French] [ACD/IUPAC Name]
3-[(4-Methylphenyl)sulfonyl]propannitril [German] [ACD/IUPAC Name]
MFCD00222076
Propanenitrile, 3-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
10154-80-0 [RN]
10163-05-0 [RN]
3-(4-methylbenzenesulfonyl)propanenitrile
3-(4-methylphenyl)sulfonylpropanenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00100819 [DBID]
Enamine_005120 [DBID]
NSC126447 [DBID]
ZINC01715168 [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: 428.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.7±28.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 54.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.25
    ACD/KOC (pH 5.5): 80.90
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.25
    ACD/KOC (pH 7.4): 80.90
    Polar Surface Area: 66 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 173.9±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-006  (Modified Grain method)
    Subcooled liquid VP: 6.97E-005 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):  6252
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9730.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.594E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -7.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3344
   Biowin6 (MITI Non-Linear Model):   0.1632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1346
 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):  0.00929 Pa (6.97E-005 mm Hg)
  Log Koa (Koawin est  ): 8.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  3.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.00264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3168 E-12 cm3/molecule-sec
      Half-Life =     4.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.1
      Log Koc:  2.395 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+006  hours   (4.656E+004 days)
    Half-Life from Model Lake : 1.219E+007  hours   (5.079E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0104          111          1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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