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ChemSpider 2D Image | 2-Chloro-N-(4-dimethylsulfamoyl-phenyl)-acetamide | C10H13ClN2O3S

2-Chloro-N-(4-dimethylsulfamoyl-phenyl)-acetamide

  • Molecular FormulaC10H13ClN2O3S
  • Average mass276.740 Da
  • Monoisotopic mass276.033539 Da
  • ChemSpider ID29512

More details:

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

23280-39-9 [RN]
2-Chlor-N-[4-(dimethylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(4-dimethylsulfamoyl-phenyl)-acetamide
2-Chloro-N-[4-(dimethylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[4-(diméthylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-[4-[(dimethylamino)sulfonyl]phenyl]- [ACD/Index Name]
[23280-39-9] [RN]
2-Chloro-4'-(dimethylsulfamoyl)acetanilide
2-chloro-4Æ-(dimethylsulfamoyl)-acetanilid
2-Chloro-N-(4-(N,N-dimethylsulfamoyl)phenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2990830 [DBID]
MFCD01671425 [DBID]
NSC 137237 [DBID]
NSC137237 [DBID]
ZINC01722952 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.582
    Molar Refractivity: 66.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.52
    ACD/KOC (pH 5.5): 118.26
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.52
    ACD/KOC (pH 7.4): 118.26
    Polar Surface Area: 75 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 199.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-009  (Modified Grain method)
    Subcooled liquid VP: 3.98E-007 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):  996.4
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1266.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -10.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7146
   Biowin2 (Non-Linear Model)     :   0.4794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0997
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2613
 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):  5.31E-005 Pa (3.98E-007 mm Hg)
  Log Koa (Koawin est  ): 11.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0565 
       Octanol/air (Koa) model:  0.197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4504 E-12 cm3/molecule-sec
      Half-Life =     1.962 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.5
      Log Koc:  2.074 

 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 = 0.404 (BCF = 2.538)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+009  hours   (4.943E+007 days)
    Half-Life from Model Lake : 1.294E+010  hours   (5.392E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.7e-005        47.1         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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