ChemSpider 2D Image | Ethyl [(3-chlorophenyl)(2-oxocyclooctyl)methyl]carbamate | C18H24ClNO3

Ethyl [(3-chlorophenyl)(2-oxocyclooctyl)methyl]carbamate

  • Molecular FormulaC18H24ClNO3
  • Average mass337.841 Da
  • Monoisotopic mass337.144470 Da
  • ChemSpider ID2774491

More details:






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

[(3-Chlorophényl)(2-oxocyclooctyl)méthyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(3-chlorophenyl)(2-oxocyclooctyl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl [(3-chlorophenyl)(2-oxocyclooctyl)methyl]carbamate [ACD/IUPAC Name]
Ethyl-[(3-chlorphenyl)(2-oxocyclooctyl)methyl]carbamat [German] [ACD/IUPAC Name]
478064-01-6 [RN]
ethyl N-[(3-chlorophenyl)(2-oxocyclooctyl)methyl]carbamate
MFCD02570808 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 486.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 248.0±23.2 °C
    Index of Refraction: 1.533
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1209.61
    ACD/KOC (pH 5.5): 5599.59
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1209.48
    ACD/KOC (pH 7.4): 5598.99
    Polar Surface Area: 55 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 291.2±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) =  4.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  425.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  160.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.2E-008  (Modified Grain method)
        Subcooled liquid VP: 2E-006 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):  1.235
           log Kow used: 4.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.965 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.12E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.952E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.42  (KowWin est)
      Log Kaw used:  -9.339  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.759
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4907
       Biowin2 (Non-Linear Model)     :   0.0374
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1768  (months      )
       Biowin4 (Primary Survey Model) :   3.3664  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0088
       Biowin6 (MITI Non-Linear Model):   0.0238
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0409
     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):  0.000267 Pa (2E-006 mm Hg)
      Log Koa (Koawin est  ): 13.759
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0113 
           Octanol/air (Koa) model:  14.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.289 
           Mackay model           :  0.474 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  83.6125 E-12 cm3/molecule-sec
          Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.535 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.367E+004
          Log Koc:  4.136 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
      Kb Half-Life at pH 8:    3605.720  years  
      Kb Half-Life at pH 7: 3.606E+004  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.702 (BCF = 504.1)
           log Kow used: 4.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.609E+007  hours   (4.004E+006 days)
        Half-Life from Model Lake : 1.048E+009  hours   (4.368E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              51.76  percent
        Total biodegradation:        0.49  percent
        Total sludge adsorption:    51.27  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       7.51e-005       3.07         1000       
       Water     7.85            1.44e+003    1000       
       Soil      85.7            2.88e+003    1000       
       Sediment  6.43            1.3e+004     0          
         Persistence Time: 3.05e+003 hr
    
    
    
    
                        

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