ChemSpider 2D Image | p-Tolylsulfinylamine | C7H7NOS

p-Tolylsulfinylamine

  • Molecular FormulaC7H7NOS
  • Average mass153.202 Da
  • Monoisotopic mass153.024841 Da
  • ChemSpider ID123440

More details:

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

1-Methyl-4-(sulfinylamino)benzene [ACD/IUPAC Name]
1-Méthyl-4-(sulfinylamino)benzène [French] [ACD/IUPAC Name]
1-Methyl-4-(sulfinylamino)benzol [German] [ACD/IUPAC Name]
4-Methyl-N-sulfinylaniline
Benzenamine, 4-methyl-N-sulfinyl- [ACD/Index Name]
N-Sulfinyl-p-toluidine
p-Methyl-N-sulfinylaniline
p-Toluidine, N-sulfinyl-
p-Tolylsulfinylamine
15795-42-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC77661 [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: 230.3±19.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.8±3.0 kJ/mol
    Flash Point: 93.1±21.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 43.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 29 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 132.2±7.0 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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00384  (Modified Grain method)
    Subcooled liquid VP: 0.00644 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):  7456
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9220 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7293
   Biowin2 (Non-Linear Model)     :   0.8038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3307
   Biowin6 (MITI Non-Linear Model):   0.2480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.859 Pa (0.00644 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.000279 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7199 E-12 cm3/molecule-sec
      Half-Life =     1.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.7
      Log Koc:  2.289 

 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 = 0.196 (BCF = 1.569)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       6982  hours   (290.9 days)
    Half-Life from Model Lake : 7.627E+004  hours   (3178 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            44.9         1000       
   Water     36.4            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0758          3.24e+003    0          
     Persistence Time: 494 hr

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