ChemSpider 2D Image | (2R)-2-Chloro-3-{[(4-chlorophenyl)sulfonyl]amino}propanamide | C9H10Cl2N2O3S

(2R)-2-Chloro-3-{[(4-chlorophenyl)sulfonyl]amino}propanamide

  • Molecular FormulaC9H10Cl2N2O3S
  • Average mass297.158 Da
  • Monoisotopic mass295.978912 Da
  • ChemSpider ID692980
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Chlor-3-{[(4-chlorphenyl)sulfonyl]amino}propanamid [German] [ACD/IUPAC Name]
(2R)-2-Chloro-3-{[(4-chlorophenyl)sulfonyl]amino}propanamide [ACD/IUPAC Name]
(2R)-2-Chloro-3-{[(4-chlorophényl)sulfonyl]amino}propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-chloro-3-[[(4-chlorophenyl)sulfonyl]amino]-, (2R)- [ACD/Index Name]
38962-86-6 [RN]

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

ZINC00293733 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 511.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.9±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 96.23
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.06
ACD/KOC (pH 7.4): 94.40
Polar Surface Area: 98 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 197.6±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  4924
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4185.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -11.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5224
   Biowin2 (Non-Linear Model)     :   0.0841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1085  (months      )
   Biowin4 (Primary Survey Model) :   3.3585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0064
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6703
 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):  3.39E-005 Pa (2.54E-007 mm Hg)
  Log Koa (Koawin est  ): 12.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0886 
       Octanol/air (Koa) model:  0.372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.762 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9005 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  890
      Log Koc:  2.949 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+010  hours   (8.617E+008 days)
    Half-Life from Model Lake : 2.256E+011  hours   (9.401E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.04e-006       8.58         1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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