ChemSpider 2D Image | α-Toluenesulfonamide | C7H9NO2S

α-Toluenesulfonamide

  • Molecular FormulaC7H9NO2S
  • Average mass171.217 Da
  • Monoisotopic mass171.035400 Da
  • ChemSpider ID70690

More details:

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

1-Phenylmethanesulfonamide [ACD/IUPAC Name]
1-Phénylméthanesulfonamide [French] [ACD/IUPAC Name]
1-Phenylmethansulfonamid [German] [ACD/IUPAC Name]
4563-33-1 [RN]
Benzenemethanesulfonamide [ACD/Index Name]
phenylmethanesulfonamide
α-Toluenesulfonamide
??-Toluenesulfonamide
[4563-33-1] [RN]
224-935-0 [EINECS]
More...

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

CCRIS 4693 [DBID]
NSC 28899 [DBID]
NSC28899 [DBID]
ZINC01651831 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 343.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.3±25.9 °C
Index of Refraction: 1.587
Molar Refractivity: 43.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 48.78
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.60
ACD/KOC (pH 7.4): 48.75
Polar Surface Area: 69 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 130.5±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) =  0.63
    Log Kow (Exper. database match) =  0.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00033  (Modified Grain method)
    Subcooled liquid VP: 0.00133 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):  4.7e+004
       log Kow used: 0.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (exp database)
  Log Kaw used:  -5.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7941
   Biowin2 (Non-Linear Model)     :   0.9150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8428  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1882
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  0.177 Pa (0.00133 mm Hg)
  Log Koa (Koawin est  ): 5.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-005 
       Octanol/air (Koa) model:  4.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000611 
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  3.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1303 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.3
      Log Koc:  2.424 

 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: 0.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4482  hours   (186.7 days)
    Half-Life from Model Lake :   4.9E+004  hours   (2042 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.52            21.2         1000       
   Water     43.8            360          1000       
   Soil      54.6            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 407 hr

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