ChemSpider 2D Image | Carisbamate | C9H10ClNO3

Carisbamate

  • Molecular FormulaC9H10ClNO3
  • Average mass215.634 Da
  • Monoisotopic mass215.034927 Da
  • ChemSpider ID5293671
  • defined stereocentres - 1 of 1 defined stereocentres


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

(2S)-2-(2-Chlorophenyl)-2-hydroxyethyl carbamate [ACD/IUPAC Name]
(2S)-2-(2-Chlorphenyl)-2-hydroxyethylcarbamat [German] [ACD/IUPAC Name]
(S)-2-O-Carbamoyl-1-o-chlorophenyl-ethanol
[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl] carbamate
1,2-Ethanediol, 1-(2-chlorophenyl)-, 2-carbamate, (1S)- [ACD/Index Name]
194085-75-1 [RN]
Carbamate de (2S)-2-(2-chlorophényl)-2-hydroxyéthyle [French] [ACD/IUPAC Name]
Carisbamate [USAN] [Wiki]
MFCD15071195
P7725I9V3Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8816 [DBID]
JNJ-10234094 [DBID]
RWJ-333369 [DBID]
YKP-509 [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: 430.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 214.3±27.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.61
    ACD/KOC (pH 5.5): 175.86
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.61
    ACD/KOC (pH 7.4): 175.85
    Polar Surface Area: 73 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 156.1±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) =  0.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  328.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  104.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.46E-006  (Modified Grain method)
        Subcooled liquid VP: 2.09E-005 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):  7604
           log Kow used: 0.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  29754 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.291E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.79  (KowWin est)
      Log Kaw used:  -11.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.118
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7007
       Biowin2 (Non-Linear Model)     :   0.5146
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6293  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6944  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2670
       Biowin6 (MITI Non-Linear Model):   0.2103
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2439
     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):  0.00279 Pa (2.09E-005 mm Hg)
      Log Koa (Koawin est  ): 12.118
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00108 
           Octanol/air (Koa) model:  0.322 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0374 
           Mackay model           :  0.0793 
           Octanol/air (Koa) model:  0.963 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.3566 E-12 cm3/molecule-sec
          Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.992 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  39.21
          Log Koc:  1.593 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
      Kb Half-Life at pH 8:     332.653  years  
      Kb Half-Life at pH 7:    3326.534  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.476E+009  hours   (3.115E+008 days)
        Half-Life from Model Lake : 8.156E+010  hours   (3.398E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       1.59e-006       14           1000       
       Water     42.6            900          1000       
       Soil      57.3            1.8e+003     1000       
       Sediment  0.0868          8.1e+003     0          
         Persistence Time: 1.03e+003 hr
    
    
    
    
                        

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