ChemSpider 2D Image | 1-[(Cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl N-(2-methoxybenzoyl)glycinate | C20H27N3O6

1-[(Cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl N-(2-methoxybenzoyl)glycinate

  • Molecular FormulaC20H27N3O6
  • Average mass405.445 Da
  • Monoisotopic mass405.189972 Da
  • ChemSpider ID3097983

More details:

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

1-[(Cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl N-(2-methoxybenzoyl)glycinate [ACD/IUPAC Name]
1-[(Cyclohexylcarbamoyl)amino]-1-oxo-2-propanyl-N-(2-methoxybenzoyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(2-methoxybenzoyl)-, 2-[[(cyclohexylamino)carbonyl]amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]
N-(2-Méthoxybenzoyl)glycinate de 1-[(cyclohexylcarbamoyl)amino]-1-oxo-2-propanyle [French] [ACD/IUPAC Name]

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

MLS000565875 [DBID]
SMR000153051 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.37
ACD/KOC (pH 5.5): 311.55
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.14
ACD/KOC (pH 7.4): 308.11
Polar Surface Area: 123 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 323.7±5.0 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-016  (Modified Grain method)
    Subcooled liquid VP: 8.23E-013 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):  2.204
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -16.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0708
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3150
   Biowin6 (MITI Non-Linear Model):   0.0677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6233
 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):  1.1E-010 Pa (8.23E-013 mm Hg)
  Log Koa (Koawin est  ): 20.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E+004 
       Octanol/air (Koa) model:  3.49E+007 
   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 =  51.0769 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  152.5
      Log Koc:  2.183 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.574E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.966  days   
  Kb Half-Life at pH 7:       1.395  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.103 (BCF = 126.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+015  hours   (6.541E+013 days)
    Half-Life from Model Lake : 1.713E+016  hours   (7.135E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.3e-005        5.03         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement