ChemSpider 2D Image | Ethyl 4-{[(1-phenylcyclopentyl)carbonyl]amino}benzoate | C21H23NO3

Ethyl 4-{[(1-phenylcyclopentyl)carbonyl]amino}benzoate

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID732955

More details:

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

4-{[(1-Phénylcyclopentyl)carbonyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1-phenylcyclopentyl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(1-phenylcyclopentyl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(1-phenylcyclopentyl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
332392-05-9 [RN]
4-[(1-Phenyl-cyclopentanecarbonyl)-amino]-benzoic acid ethyl ester
AC1LHJJ8
AGN-PC-0JWTSJ
CHEMBL1519567
ETHYL 4-((PHENYLCYCLOPENTYL)CARBONYLAMINO)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13489180 [DBID]
BAS 01579270 [DBID]
MLS000563257 [DBID]
SMR000177024 [DBID]
ZINC00367078 [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: 536.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.4±28.2 °C
    Index of Refraction: 1.602
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2402.61
    ACD/KOC (pH 5.5): 9151.44
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2402.61
    ACD/KOC (pH 7.4): 9151.44
    Polar Surface Area: 55 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 284.3±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-010  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.2329
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.301E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -9.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9154
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4490
   Biowin6 (MITI Non-Linear Model):   0.2674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0685
 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):  4.76E-006 Pa (3.57E-008 mm Hg)
  Log Koa (Koawin est  ): 14.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.63 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5149 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.544E+004
      Log Koc:  4.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.358 (BCF = 2280)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+008  hours   (7.673E+006 days)
    Half-Life from Model Lake : 2.009E+009  hours   (8.371E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00113         14.7         1000       
   Water     6.72            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  27.2            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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