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Search term: MF = 'C_{13}H_{11}Cl_{2}NO_{2}S'
ChemSpider 2D Image | N-(3,4-Dichlorobenzyl)benzenesulfonamide | C13H11Cl2NO2S

N-(3,4-Dichlorobenzyl)benzenesulfonamide

  • Molecular FormulaC13H11Cl2NO2S
  • Average mass316.203 Da
  • Monoisotopic mass314.988739 Da
  • ChemSpider ID734691

More details:

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

Benzenesulfonamide, N-[(3,4-dichlorophenyl)methyl]- [ACD/Index Name]
N-(3,4-Dichlorbenzyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,4-Dichlorobenzyl)benzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Dichlorobenzyl)benzènesulfonamide [French] [ACD/IUPAC Name]
438474-56-7 [RN]
AC1LHNP3
AGN-PC-0JWUVT
AKOS003285001
MFCD02605805
MolPort-001-672-693
More...

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

AK-968/40641550 [DBID]
ZINC00370621 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 463.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.9±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 78.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 682.52
    ACD/KOC (pH 5.5): 3717.56
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 681.96
    ACD/KOC (pH 7.4): 3714.52
    Polar Surface Area: 55 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 224.6±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.21E-006 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):  5.256
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.921E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3603
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1092  (months      )
   Biowin4 (Primary Survey Model) :   3.0657  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2062
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5211
 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):  0.000295 Pa (2.21E-006 mm Hg)
  Log Koa (Koawin est  ): 9.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.000989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.269 
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  0.0733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0982 E-12 cm3/molecule-sec
      Half-Life =     1.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.39E+004
      Log Koc:  4.378 

 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 = 2.251 (BCF = 178.4)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+004  hours   (1056 days)
    Half-Life from Model Lake : 2.765E+005  hours   (1.152E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.158           25.4         1000       
   Water     10.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  2.01            1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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