ChemSpider 2D Image | 4-(1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-AMIDO)BENZOIC ACID | C18H22N2O4

4-(1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-AMIDO)BENZOIC ACID

  • Molecular FormulaC18H22N2O4
  • Average mass330.378 Da
  • Monoisotopic mass330.157959 Da
  • ChemSpider ID17535637

More details:

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

4-(1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-AMIDO)BENZOIC ACID
4-{[(1-Cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[(1-Cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoic acid [ACD/IUPAC Name]
931374-39-9 [RN]
Acide 4-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino]- [ACD/Index Name]
4-([(1-Cyclohexyl-5-oxopyrrolidin-3-yl)carbonyl]amino)benzoic acid
4-(1-Cyclohexyl-5-oxopyrrolidine-3-carboxamido)benzoic acid
4-[(1-cyclohexyl-5-oxopyrrolidin-3-yl)carbonylamino]benzoic acid
4-[(1-cyclohexyl-5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 632.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 336.0±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 88.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 26.86
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 66.5±3.0 dyne/cm
    Molar Volume: 247.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-010 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):  99.59
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  606.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.068E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -14.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1874
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7897  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5553
   Biowin6 (MITI Non-Linear Model):   0.2853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1770
 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):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  6.82E+003 
   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 =  54.9899 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 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    :  46.08
      Log Koc:  1.664 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.956E+012  hours   (2.898E+011 days)
    Half-Life from Model Lake : 7.588E+013  hours   (3.162E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       5.6e-006        4.67         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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