ChemSpider 2D Image | 2-(2,5-Dimethoxyphenyl)-2-oxoethyl N-(cyclohexylcarbonyl)glycinate | C19H25NO6

2-(2,5-Dimethoxyphenyl)-2-oxoethyl N-(cyclohexylcarbonyl)glycinate

  • Molecular FormulaC19H25NO6
  • Average mass363.405 Da
  • Monoisotopic mass363.168182 Da
  • ChemSpider ID1573317

More details:

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

2-(2,5-Dimethoxyphenyl)-2-oxoethyl N-(cyclohexylcarbonyl)glycinate [ACD/IUPAC Name]
2-(2,5-Dimethoxyphenyl)-2-oxoethyl-N-(cyclohexylcarbonyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(cyclohexylcarbonyl)-, 2-(2,5-dimethoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
N-(Cyclohexylcarbonyl)glycinate de 2-(2,5-diméthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]

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

MLS000053396 [DBID]
SMR000063375 [DBID]
ZINC02636307 [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: 559.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.4±27.3 °C
Index of Refraction: 1.528
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.80
ACD/KOC (pH 5.5): 414.04
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.80
ACD/KOC (pH 7.4): 414.04
Polar Surface Area: 91 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 306.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-008 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):  29.92
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1406.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -12.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2295
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8449
   Biowin6 (MITI Non-Linear Model):   0.7607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5499
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8250 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.9
      Log Koc:  2.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.462E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.317  days   
  Kb Half-Life at pH 7:      23.173  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.475 (BCF = 2.985)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+011  hours   (6.644E+009 days)
    Half-Life from Model Lake : 1.739E+012  hours   (7.248E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       5.24e-006       6.14         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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