ChemSpider 2D Image | (R)-carbocloral | C5H8Cl3NO3

(R)-carbocloral

  • Molecular FormulaC5H8Cl3NO3
  • Average mass236.481 Da
  • Monoisotopic mass234.956970 Da
  • ChemSpider ID5361829

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-carbocloral
[(1R)-2,2,2-Trichloro-1-hydroxyéthyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]-, ethyl ester [ACD/Index Name]
Ethyl [(1R)-2,2,2-trichloro-1-hydroxyethyl]carbamate [ACD/IUPAC Name]
Ethyl-[(1R)-2,2,2-trichlor-1-hydroxyethyl]carbamat [German] [ACD/IUPAC Name]
541-79-7 [RN]
Carbocloral [USAN]
CARBOCLORAL, (R)-
ethyl N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]carbamate
ethyl N-[(1R)-2,2,2-trichloro-1-hydroxy-ethyl]carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L0L8C8US5P [DBID]
UNII:L0L8C8US5P [DBID]
ZINC01665396 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 289.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 128.8±27.3 °C
Index of Refraction: 1.511
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.87
ACD/KOC (pH 5.5): 179.16
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.76
ACD/KOC (pH 7.4): 177.17
Polar Surface Area: 59 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 155.5±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) =  1.76
    Log Kow (Exper. database match) =  1.84
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000325  (Modified Grain method)
    Subcooled liquid VP: 0.00078 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):  753.1
       log Kow used: 1.84 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (exp database)
  Log Kaw used:  -9.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3551
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0582  (months      )
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1963
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3712
 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):  0.104 Pa (0.00078 mm Hg)
  Log Koa (Koawin est  ): 11.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  0.0851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3043 E-12 cm3/molecule-sec
      Half-Life =     1.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.342E-005  L/mol-sec
  Kb Half-Life at pH 8:     411.142  years  
  Kb Half-Life at pH 7:    4111.421  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.717 (BCF = 5.21)
       log Kow used: 1.84 (expkow database)

 Volatilization from Water:
    Henry LC:  4.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+008  hours   (7.687E+006 days)
    Half-Life from Model Lake : 2.013E+009  hours   (8.386E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.82e-005       30.9         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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