ChemSpider 2D Image | 2-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid | C17H23NO4

2-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid

  • Molecular FormulaC17H23NO4
  • Average mass305.369 Da
  • Monoisotopic mass305.162720 Da
  • ChemSpider ID2137947

More details:

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

2-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-{[2-(4-méthoxyphényl)éthyl]carbamoyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[[2-(4-methoxyphenyl)ethyl]amino]carbonyl]- [ACD/Index Name]
2-(([2-(4-METHOXYPHENYL)ETHYL]AMINO)CARBONYL)CYCLOHEXANECARBOXYLIC ACID
2-({[2-(4-methoxyphenyl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
2-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
2-[2-(4-Methoxy-phenyl)-ethylcarbamoyl]-cyclohexanecarboxylic acid
2-{[2-(4-METHOXYPHENYL)ETHYL]CARBAMOYL}CYCLOHEXANE-1-CARBOXYLIC ACID
2-{N-[2-(4-methoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid
More...

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

BIM-0029942.P001 [DBID]
CBMicro_029957 [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: 565.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 295.9±30.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 5.68
    ACD/KOC (pH 5.5): 61.01
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 260.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-010  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  29.29
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  640.96 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 :   2.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.405E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -13.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0716
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7018  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0067  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4375
   Biowin6 (MITI Non-Linear Model):   0.1892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3252
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 16.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  3.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8077 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  865
      Log Koc:  2.937 

 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: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.872E+011  hours   (2.03E+010 days)
    Half-Life from Model Lake : 5.315E+012  hours   (2.215E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       5.55e-007       4.52         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement