ChemSpider 2D Image | N-(2-Benzylphenyl)-4-(2-methyl-2-propanyl)benzenesulfonamide | C23H25NO2S

N-(2-Benzylphenyl)-4-(2-methyl-2-propanyl)benzenesulfonamide

  • Molecular FormulaC23H25NO2S
  • Average mass379.515 Da
  • Monoisotopic mass379.160614 Da
  • ChemSpider ID12769744

More details:






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

Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[2-(phenylmethyl)phenyl]- [ACD/Index Name]
N-(2-Benzylphenyl)-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2-Benzylphényl)-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Benzylphenyl)-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
MFCD05110096
N-(2-benzylphenyl)-4-tert-butylbenzenesulfonamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 512.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.7±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21555.40
ACD/KOC (pH 5.5): 44003.14
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20743.66
ACD/KOC (pH 7.4): 42346.05
Polar Surface Area: 55 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 324.6±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-008 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):  0.01015
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00057388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.495E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -5.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5657
   Biowin2 (Non-Linear Model)     :   0.1509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0955  (months      )
   Biowin4 (Primary Survey Model) :   3.0831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2969
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8811
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 12.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  0.406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1702 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.351E+005
      Log Koc:  5.728 

 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 = 4.354 (BCF = 2.261e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.128E+004  hours   (886.7 days)
    Half-Life from Model Lake : 2.323E+005  hours   (9680 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0364          4.34         1000       
   Water     1.82            1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  63.8            1.3e+004     0          
     Persistence Time: 4.58e+003 hr




                    

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