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Search term: MF = 'C_{13}H_{12}ClNO_{3}S'
ChemSpider 2D Image | 4-Chloro-N-(2-hydroxymethyl-phenyl)-benzenesulfonamide | C13H12ClNO3S

4-Chloro-N-(2-hydroxymethyl-phenyl)-benzenesulfonamide

  • Molecular FormulaC13H12ClNO3S
  • Average mass297.757 Da
  • Monoisotopic mass297.022644 Da
  • ChemSpider ID647645

More details:

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

4-Chlor-N-[2-(hydroxymethyl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2-hydroxymethyl-phenyl)-benzenesulfonamide
4-Chloro-N-[2-(hydroxymethyl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-[2-(hydroxyméthyl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-[2-(hydroxymethyl)phenyl]- [ACD/Index Name]
2-[(4-Chlorophenylsulphonyl)amino]benzyl alcohol
2-{[(4-Chlorophenyl)sulfonyl]amino}benzyl alcohol
2-{[(4-Chlorophenyl)sulfonyl]amino}benzyl alcohol; 4-Chlorophenyl [2-(hydroxymethyl)phenyl]amino sulfone
2-{[(4-Chlorophenyl)sulphonyl]amino}benzyl alcohol, 2-[(4-Chlorophenyl)sulphonamido]benzyl alcohol
2-{[(4-Chlorophenyl)sulphonyl]amino}benzyl alcohol, 4-Chlorophenyl [2-(hydroxymethyl)phenyl]amino sulphone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01927340 [DBID]
ZINC00178539 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 477.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 242.3±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 74.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.54
    ACD/KOC (pH 5.5): 438.59
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 24.04
    ACD/KOC (pH 7.4): 305.22
    Polar Surface Area: 75 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 204.3±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-010  (Modified Grain method)
    Subcooled liquid VP: 6.85E-009 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):  122.3
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.033 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.645E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5821
   Biowin2 (Non-Linear Model)     :   0.1074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0037
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 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):  9.13E-007 Pa (6.85E-009 mm Hg)
  Log Koa (Koawin est  ): 11.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28 
       Octanol/air (Koa) model:  0.197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6731 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.4
      Log Koc:  2.226 

 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 = 0.467 (BCF = 2.928)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+008  hours   (6.04E+006 days)
    Half-Life from Model Lake : 1.581E+009  hours   (6.589E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00916         4.61         1000       
   Water     17.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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