ChemSpider 2D Image | Methyl {[(6-chlorohexyl)carbamoyl]oxy}(diphenyl)acetate | C22H26ClNO4

Methyl {[(6-chlorohexyl)carbamoyl]oxy}(diphenyl)acetate

  • Molecular FormulaC22H26ClNO4
  • Average mass403.899 Da
  • Monoisotopic mass403.155029 Da
  • ChemSpider ID3606242

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

{[(6-Chlorohexyl)carbamoyl]oxy}(diphényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[[(6-chlorohexyl)amino]carbonyl]oxy]-α-phenyl-, methyl ester [ACD/Index Name]
Methyl {[(6-chlorohexyl)carbamoyl]oxy}(diphenyl)acetate [ACD/IUPAC Name]
Methyl-{[(6-chlorhexyl)carbamoyl]oxy}(diphenyl)acetat [German] [ACD/IUPAC Name]
318259-39-1 [RN]
AC1N95F8
AGN-PC-0LAK4C
MCULE-4533384093
methyl ({[(6-chlorohexyl)amino]carbonyl}oxy)(diphenyl)acetate
methyl 2-(((6-chlorohexyl)carbamoyl)oxy)-2,2-diphenylacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33123027 [DBID]
ZINC04199410 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 552.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.9±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 8993.83
    ACD/KOC (pH 5.5): 23540.91
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 8993.03
    ACD/KOC (pH 7.4): 23538.79
    Polar Surface Area: 65 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 345.4±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.05702
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.507E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7698
   Biowin2 (Non-Linear Model)     :   0.9156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0588  (months      )
   Biowin4 (Primary Survey Model) :   3.4433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2586
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2175
 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):  3.03E-005 Pa (2.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0991 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2145 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.638E+005
      Log Koc:  5.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.930E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.588  years  
  Kb Half-Life at pH 7:      55.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.543 (BCF = 3491)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.465E+007  hours   (3.527E+006 days)
    Half-Life from Model Lake : 9.235E+008  hours   (3.848E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.000235        10.2         1000       
   Water     4.01            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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