ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-N-[(4-chlorophenyl)sulfonyl]acetamide | C15H13Cl2NO3S

N-(3-Chloro-4-methylphenyl)-N-[(4-chlorophenyl)sulfonyl]acetamide

  • Molecular FormulaC15H13Cl2NO3S
  • Average mass358.240 Da
  • Monoisotopic mass356.999329 Da
  • ChemSpider ID850598

More details:

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

Acetamide, N-(3-chloro-4-methylphenyl)-N-[(4-chlorophenyl)sulfonyl]- [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-N-[(4-chlorphenyl)sulfonyl]acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-N-[(4-chlorophenyl)sulfonyl]acetamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-N-[(4-chlorophényl)sulfonyl]acétamide [French] [ACD/IUPAC Name]
5614-44-8 [RN]
9H-PURINE,9-(3-DEOXY-ERYTHRO-PENTOFURANOSYL)- (8CI)
N-(3-CHLORO-4-METHYLPHENYL)-N-(4-CHLOROBENZENESULFONYL)ACETAMIDE
N-(3-chloro-4-methylphenyl)-N-(4-chlorophenyl)sulfonylacetamide

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

ZINC00626586 [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: 508.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.2±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 690.66
ACD/KOC (pH 5.5): 3749.26
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 690.66
ACD/KOC (pH 7.4): 3749.26
Polar Surface Area: 63 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 250.9±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  3.319
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -6.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2668
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9195  (months      )
   Biowin4 (Primary Survey Model) :   2.9317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2419
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0878
 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):  1.12E-005 Pa (8.38E-008 mm Hg)
  Log Koa (Koawin est  ): 10.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  0.00828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2386 E-12 cm3/molecule-sec
      Half-Life =     0.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3756
      Log Koc:  3.575 

 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 = 2.204 (BCF = 160.1)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.595E+005  hours   (1.081E+004 days)
    Half-Life from Model Lake : 2.831E+006  hours   (1.18E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.131           22.8         1000       
   Water     10.1            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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