ChemSpider 2D Image | Methyl 2-{[(1-phenylcyclopentyl)carbonyl]amino}benzoate | C20H21NO3

Methyl 2-{[(1-phenylcyclopentyl)carbonyl]amino}benzoate

  • Molecular FormulaC20H21NO3
  • Average mass323.386 Da
  • Monoisotopic mass323.152130 Da
  • ChemSpider ID4281674

More details:

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

2-{[(1-Phénylcyclopentyl)carbonyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1-phenylcyclopentyl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(1-phenylcyclopentyl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{[(1-phenylcyclopentyl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
1024400-44-9 [RN]
2-[(1-Phenyl-cyclopentanecarbonyl)-amino]-benzoic acid methyl ester
METHYL 2-((PHENYLCYCLOPENTYL)CARBONYLAMINO)BENZOATE
methyl 2-(1-phenylcyclopentaneamido)benzoate
methyl 2-[(phenylcyclopentyl)carbonylamino]benzoate
MFCD03839516 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 524.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.7±28.2 °C
Index of Refraction: 1.611
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1900.18
ACD/KOC (pH 5.5): 7736.75
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1900.18
ACD/KOC (pH 7.4): 7736.75
Polar Surface Area: 55 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 267.8±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-010  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  0.3412
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -9.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9221
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4413
   Biowin6 (MITI Non-Linear Model):   0.2626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0945
 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):  9.35E-006 Pa (7.01E-008 mm Hg)
  Log Koa (Koawin est  ): 14.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0461 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8547
      Log Koc:  3.932 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.284 (BCF = 1922)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+008  hours   (9.97E+006 days)
    Half-Life from Model Lake :  2.61E+009  hours   (1.088E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000455        16           1000       
   Water     7.27            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

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