ChemSpider 2D Image | 4-[[(3-Chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl]benzoic acid | C21H18ClNO4S

4-[[(3-Chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl]benzoic acid

  • Molecular FormulaC21H18ClNO4S
  • Average mass415.890 Da
  • Monoisotopic mass415.064514 Da
  • ChemSpider ID1101801

More details:

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

4-[[(3-Chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl]benzoic acid
4-{[(3-Chlor-2-methylphenyl)(phenylsulfonyl)amino]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(3-Chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl}benzoic acid [ACD/IUPAC Name]
591744-39-7 [RN]
Acide 4-{[(3-chloro-2-méthylphényl)(phénylsulfonyl)amino]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(3-chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl]- [ACD/Index Name]
4-([(3-CHloro-2-methylphenyl)(phenylsulfonyl)amino]methyl)benzoic acid
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid
4-{[N-(3-CHLORO-2-METHYLPHENYL)BENZENESULFONAMIDO]METHYL}BENZOIC ACID
benzoic acid, 4-[[(3-chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 621.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 329.4±34.3 °C
    Index of Refraction: 1.653
    Molar Refractivity: 109.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 106.80
    ACD/KOC (pH 5.5): 399.50
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 3.19
    ACD/KOC (pH 7.4): 11.93
    Polar Surface Area: 83 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 298.5±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-012  (Modified Grain method)
    Subcooled liquid VP: 3.8E-010 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):  0.01982
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.141E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -9.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7267
   Biowin2 (Non-Linear Model)     :   0.4716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1085  (months      )
   Biowin4 (Primary Survey Model) :   3.0265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0576
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6067
 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):  5.07E-008 Pa (3.8E-010 mm Hg)
  Log Koa (Koawin est  ): 15.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.2 
       Octanol/air (Koa) model:  863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2604 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.394E+004
      Log Koc:  4.144 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+008  hours   (7.847E+006 days)
    Half-Life from Model Lake : 2.054E+009  hours   (8.56E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.0359          11.5         1000       
   Water     2.68            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 4.64e+003 hr

    Click to predict properties on the Chemicalize site


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