ChemSpider 2D Image | 4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexanecarboxylate | C28H31NO6

4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexanecarboxylate

  • Molecular FormulaC28H31NO6
  • Average mass477.549 Da
  • Monoisotopic mass477.215149 Da
  • ChemSpider ID3430853

More details:

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

4-({[(Benzyloxy)carbonyl]amino}méthyl)cyclohexanecarboxylate de 4-éthyl-7-méthyl-2-oxo-2H-chromén-5-yle [French] [ACD/IUPAC Name]
4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexanecarboxylate [ACD/IUPAC Name]
4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[[(phenylmethoxy)carbonyl]amino]methyl]-, 4-ethyl-7-methyl-2-oxo-2H-1-benzopyran-5-yl ester [ACD/Index Name]
(4-ethyl-7-methyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
897821-51-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 666.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 356.7±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 130.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7175.77
    ACD/KOC (pH 5.5): 20027.26
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7175.72
    ACD/KOC (pH 7.4): 20027.12
    Polar Surface Area: 91 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 396.2±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  0.01496
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -9.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0762
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1428
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1846
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 15.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.1628 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.390 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.341E+005
      Log Koc:  5.638 

 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 = 3.649 (BCF = 4458)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.677E+008  hours   (1.532E+007 days)
    Half-Life from Model Lake : 4.011E+009  hours   (1.671E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0136          0.676        1000       
   Water     5.93            900          1000       
   Soil      44.1            1.8e+003     1000       
   Sediment  50              8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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