ChemSpider 2D Image | N-Benzyl-4-methyl-N-nitrosobenzenesulfonamide | C14H14N2O3S

N-Benzyl-4-methyl-N-nitrosobenzenesulfonamide

  • Molecular FormulaC14H14N2O3S
  • Average mass290.338 Da
  • Monoisotopic mass290.072510 Da
  • ChemSpider ID3331490

More details:

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

33528-13-1 [RN]
Benzenesulfonic acid, 4-methyl-, 2-oxo-1-(phenylmethyl)hydrazide [ACD/Index Name]
MFCD00216617 [MDL number]
N-Benzyl-4-methyl-N-nitrosobenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-méthyl-N-nitrosobenzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-4-methyl-N-nitrosobenzolsulfonamid [German] [ACD/IUPAC Name]
N-benzyl-4-methyl-N'-oxobenzene-1-sulfonohydrazide
N-BENZYL-4-METHYL-N'-OXOBENZENESULFONOHYDRAZIDE
[33528-13-1] [RN]
N-BENZYL-4-METHYL-N`-OXOBENZENE-1-SULFONOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

435600_ALDRICH [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: 438.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 219.1±29.6 °C
Index of Refraction: 1.596
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.08
ACD/KOC (pH 5.5): 987.34
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 107.08
ACD/KOC (pH 7.4): 987.34
Polar Surface Area: 75 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 233.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.03E-007 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):  80.03
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2753 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.158E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7921
   Biowin2 (Non-Linear Model)     :   0.7794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0919
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1837
 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):  8.04E-005 Pa (6.03E-007 mm Hg)
  Log Koa (Koawin est  ): 9.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.000251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.0197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7555 E-12 cm3/molecule-sec
      Half-Life =     0.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.674E+004
      Log Koc:  4.670 

 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 = 1.321 (BCF = 20.96)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.781E+004  hours   (4075 days)
    Half-Life from Model Lake : 1.067E+006  hours   (4.446E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.148           17.4         1000       
   Water     16.4            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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