ChemSpider 2D Image | 2,4-Dichloro-N-(2-furylmethyl)benzenesulfonamide | C11H9Cl2NO3S

2,4-Dichloro-N-(2-furylmethyl)benzenesulfonamide

  • Molecular FormulaC11H9Cl2NO3S
  • Average mass306.165 Da
  • Monoisotopic mass304.968018 Da
  • ChemSpider ID687350

More details:

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

2,4-Dichlor-N-(2-furylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-(2-furylmethyl)benzenesulfonamide [ACD/IUPAC Name]
2,4-Dichloro-N-(2-furylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2,4-Dichloro-N-furan-2-ylmethyl-benzenesulfonamide
Benzenesulfonamide, 2,4-dichloro-N-(2-furanylmethyl)- [ACD/Index Name]
2,4-dichloro-N-(furan-2-ylmethyl)benzenesulfonamide
332020-73-2 [RN]
AC1LFYQN
AKOS000595282
CHEMBL1577015
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00804232 [DBID]
BIM-0033375.P001 [DBID]
CBMicro_033566 [DBID]
ZINC00283068 [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: 442.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.1±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 70.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 232.93
    ACD/KOC (pH 5.5): 1722.09
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.03
    ACD/KOC (pH 7.4): 1708.03
    Polar Surface Area: 68 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 207.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  20.8
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -5.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2369
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1094  (months      )
   Biowin4 (Primary Survey Model) :   3.0753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1927
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5484
 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):  0.000917 Pa (6.88E-006 mm Hg)
  Log Koa (Koawin est  ): 8.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00327 
       Octanol/air (Koa) model:  0.000232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.207 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5289 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.296E+004
      Log Koc:  4.112 

 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 = 1.766 (BCF = 58.36)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+004  hours   (1041 days)
    Half-Life from Model Lake : 2.727E+005  hours   (1.136E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0531          2.34         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.571           1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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