ChemSpider 2D Image | 3-{[2-(Methoxycarbonyl)phenyl]carbamoyl}-1,2,2-trimethylcyclopentanecarboxylic acid | C18H23NO5

3-{[2-(Methoxycarbonyl)phenyl]carbamoyl}-1,2,2-trimethylcyclopentanecarboxylic acid

  • Molecular FormulaC18H23NO5
  • Average mass333.379 Da
  • Monoisotopic mass333.157623 Da
  • ChemSpider ID2153946

More details:

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

3-{[2-(Methoxycarbonyl)phenyl]carbamoyl}-1,2,2-trimethylcyclopentancarbonsäure [German] [ACD/IUPAC Name]
3-{[2-(Methoxycarbonyl)phenyl]carbamoyl}-1,2,2-trimethylcyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide 3-{[2-(méthoxycarbonyl)phényl]carbamoyl}-1,2,2-triméthylcyclopentanecarboxylique [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(3-carboxy-2,2,3-trimethylcyclopentyl)carbonyl]amino]-, 1-methyl ester [ACD/Index Name]
(1S,3S)-3-[(2-methoxycarbonylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
2-[(3-Carboxy-2,2,3-trimethyl-cyclopentanecarbonyl)-amino]-benzoic acid methyl ester
3-((2-(methoxycarbonyl)phenyl)carbamoyl)-1,2,2-trimethylcyclopentanecarboxylic acid
3-({[2-(methoxycarbonyl)phenyl]amino}carbonyl)-1,2,2-trimethylcyclopentanecarboxylic acid
3-[(2-methoxycarbonylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
3-{[2-(methoxycarbonyl)anilino]carbonyl}-1,2,2-trimethylcyclopentanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1791/0075880 [DBID]
AG-205/33659007 [DBID]
BIM-0030226.P001 [DBID]
CBMicro_030162 [DBID]
CDS1_004498 [DBID]
DivK1c_005538 [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: 533.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.5±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 29.79
ACD/KOC (pH 5.5): 237.24
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.82
Polar Surface Area: 93 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 274.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  2.939
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.090E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6780
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8798  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5935
   Biowin6 (MITI Non-Linear Model):   0.2824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9422
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 17.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  6.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4092 E-12 cm3/molecule-sec
      Half-Life =     1.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.82
      Log Koc:  1.902 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+012  hours   (4.704E+010 days)
    Half-Life from Model Lake : 1.231E+013  hours   (5.131E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       4.04e-007       24.7         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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