ChemSpider 2D Image | Ethyl N-[(1-phenylcyclopentyl)carbonyl]glycinate | C16H21NO3

Ethyl N-[(1-phenylcyclopentyl)carbonyl]glycinate

  • Molecular FormulaC16H21NO3
  • Average mass275.343 Da
  • Monoisotopic mass275.152130 Da
  • ChemSpider ID576391

More details:

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

Ethyl N-[(1-phenylcyclopentyl)carbonyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[(1-phenylcyclopentyl)carbonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(1-phenylcyclopentyl)carbonyl]-, ethyl ester [ACD/Index Name]
N-[(1-Phénylcyclopentyl)carbonyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
[(1-Phenyl-cyclopentanecarbonyl)-amino]-acetic acid ethyl ester
577765-21-0 [RN]
ethyl 2-(1-phenylcyclopentanecarboxamido)acetate
ethyl 2-[(1-phenylcyclopentanecarbonyl)amino]acetate

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

MLS000081587 [DBID]
SMR000043402 [DBID]
ZINC04313112 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 439.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.7±22.9 °C
    Index of Refraction: 1.533
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.05
    ACD/KOC (pH 5.5): 564.61
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.05
    ACD/KOC (pH 7.4): 564.61
    Polar Surface Area: 55 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 244.4±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-008  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  26.71
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  439.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9449
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6502
   Biowin6 (MITI Non-Linear Model):   0.6754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6608
 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):  0.000305 Pa (2.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00983 
       Octanol/air (Koa) model:  0.0668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.262 
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1882 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3390
      Log Koc:  3.530 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.829 (BCF = 67.43)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.681E+006  hours   (2.367E+005 days)
    Half-Life from Model Lake : 6.198E+007  hours   (2.582E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.00186         12.7         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.52            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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