ChemSpider 2D Image | Clorexolone | C14H17ClN2O3S

Clorexolone

  • Molecular FormulaC14H17ClN2O3S
  • Average mass328.814 Da
  • Monoisotopic mass328.064850 Da
  • ChemSpider ID15615

More details:






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

1795
1H-Isoindole-5-sulfonamide, 6-chloro-2-cyclohexyl-2,3-dihydro-3-oxo- [ACD/Index Name]
2127-01-7 [RN]
218-342-6 [EINECS]
5-Chloro-2-cyclohexyl-1-oxo-6-sulfamoylisoindoline
5-Chloro-2-cyclohexyl-6-sulfamoylisoindolin-1-one
5-Chloro-2-cyclohexylphthalimidine-6-sulfonamide
6-Chlor-2-cyclohexyl-3-oxo-5-isoindolinsulfonamid [German] [ACD/IUPAC Name]
6-Chloro-2-cyclohexyl-3-oxo-5-isoindolinesulfonamide [ACD/IUPAC Name]
6-Chloro-2-cyclohexyl-3-oxo-5-isoindolinesulfonamide [French] [ACD/IUPAC Name]
More...

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

RP 12833 [DBID]
BRN 0493411 [DBID]
D01436 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 577.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.9±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 80.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.97
ACD/KOC (pH 5.5): 153.84
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.92
ACD/KOC (pH 7.4): 152.78
Polar Surface Area: 89 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 227.1±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-011  (Modified Grain method)
    MP  (exp database):  267 deg C
    Subcooled liquid VP: 4.12E-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):  174.7
       log Kow used: 1.96 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  16 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.833 mg/L
    Wat Sol (Exper. database match) =  16.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -10.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6187
   Biowin2 (Non-Linear Model)     :   0.2720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2117  (months      )
   Biowin4 (Primary Survey Model) :   3.4134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8929
 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):  5.49E-006 Pa (4.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.546 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2139 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  673.7
      Log Koc:  2.828 

 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 = 0.812 (BCF = 6.486)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.571E+009  hours   (1.071E+008 days)
    Half-Life from Model Lake : 2.804E+010  hours   (1.168E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000453        6.9          1000       
   Water     24              1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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