ChemSpider 2D Image | MFCD00395139 | C19H17NO2S

MFCD00395139

  • Molecular FormulaC19H17NO2S
  • Average mass323.409 Da
  • Monoisotopic mass323.097992 Da
  • ChemSpider ID715216

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

Benzenesulfonamide, N-[1,1'-biphenyl]-2-yl-4-methyl- [ACD/Index Name]
MFCD00395139
N-(2-Biphenylyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(2-Biphénylyl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Biphenylyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[1,1'-biphenyl]-2-yl-4-methylbenzenesulfonamide
N-Biphenyl-2-yl-4-methyl-benzenesulfonamide
[(4-methylphenyl)sulfonyl](2-phenylphenyl)amine
24310-30-3 [RN]
4-methyl-N-(2-phenylphenyl)benzene-1-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000575428 [DBID]
SMR000184678 [DBID]
ZINC00333714 [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: 495.9±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.7±29.6 °C
    Index of Refraction: 1.636
    Molar Refractivity: 93.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4195.96
    ACD/KOC (pH 5.5): 13636.73
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3931.25
    ACD/KOC (pH 7.4): 12776.40
    Polar Surface Area: 55 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 260.1±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-010  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  0.5366
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.113E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7763
   Biowin2 (Non-Linear Model)     :   0.6884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1017
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5581
 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):  9.07E-006 Pa (6.8E-008 mm Hg)
  Log Koa (Koawin est  ): 11.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.0265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.68 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0864 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.721E+004
      Log Koc:  4.827 

 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 = 3.106 (BCF = 1278)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.345E+004  hours   (2227 days)
    Half-Life from Model Lake : 5.832E+005  hours   (2.43E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.15            7.32         1000       
   Water     10.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  21.9            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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