ChemSpider 2D Image | N-{4-[(4-Chloro-3-nitrophenyl)sulfamoyl]phenyl}acetamide | C14H12ClN3O5S

N-{4-[(4-Chloro-3-nitrophenyl)sulfamoyl]phenyl}acetamide

  • Molecular FormulaC14H12ClN3O5S
  • Average mass369.780 Da
  • Monoisotopic mass369.018616 Da
  • ChemSpider ID2069601

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

Acetamide, N-[4-[[(4-chloro-3-nitrophenyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(4-Chlor-3-nitrophenyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(4-Chloro-3-nitrophenyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(4-Chloro-3-nitrophényl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
316142-50-4 [RN]
MFCD01134296 [MDL number]
MS-8263
N-(4-(((4-CHLORO-3-NITROPHENYL)AMINO)SULFONYL)PHENYL)ETHANAMIDE
N-(4-{[(4-chloro-3-nitrophenyl)amino]sulfonyl}phenyl)acetamide
N-[4-(4-Chloro-3-nitro-phenylsulfamoyl)-phenyl]-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00627882 [DBID]
ZINC04040369 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 87.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 51.85
    ACD/KOC (pH 5.5): 558.16
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 4.26
    ACD/KOC (pH 7.4): 45.85
    Polar Surface Area: 129 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 74.4±3.0 dyne/cm
    Molar Volume: 235.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-012  (Modified Grain method)
    Subcooled liquid VP: 4.9E-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):  6.375
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -13.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2942
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9516  (months      )
   Biowin4 (Primary Survey Model) :   3.2459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3848
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0957
 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):  6.53E-008 Pa (4.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.9 
       Octanol/air (Koa) model:  6.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8449 E-12 cm3/molecule-sec
      Half-Life =     2.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.383 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    :  2828
      Log Koc:  3.451 

 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 = 1.534 (BCF = 34.18)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+012  hours   (6.014E+010 days)
    Half-Life from Model Lake : 1.575E+013  hours   (6.561E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.2e-005        66.8         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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