ChemSpider 2D Image | 2-[(3-Acetylphenyl)carbamoyl]cyclohexanecarboxylic acid | C16H19NO4

2-[(3-Acetylphenyl)carbamoyl]cyclohexanecarboxylic acid

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID2877744

More details:






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

2-[(3-Acetylphenyl)carbamoyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-[(3-Acetylphenyl)carbamoyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-[(3-acétylphényl)carbamoyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[(3-acetylphenyl)amino]carbonyl]- [ACD/Index Name]
2-((3-acetylphenyl)carbamoyl)cyclohexanecarboxylic acid
2-([(3-ACETYLPHENYL)AMINO]-CARBONYL)CYCLOHEXANECARBOXYLIC ACID
2-(3-Acetyl-phenylcarbamoyl)-cyclohexanecarboxylic acid
2-[(3-acetylanilino)carbonyl]cyclohexanecarboxylic acid
2-[(3-acetylphenyl)carbamoyl]cyclohexane-1-carboxylic Acid
2-{[(2-methoxyphenyl)sulfonyl]amino}-4-(methylthio)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11453323 [DBID]
MFCD01034773 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 561.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.4±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 24.74
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 228.8±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  176.2
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6295.4 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 :   1.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.139E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -14.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8995
   Biowin2 (Non-Linear Model)     :   0.8559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9991  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4140
   Biowin6 (MITI Non-Linear Model):   0.1436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7994
 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):  5.17E-006 Pa (3.88E-008 mm Hg)
  Log Koa (Koawin est  ): 16.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.58 
       Octanol/air (Koa) model:  6.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7560 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.19
      Log Koc:  1.346 

 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: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.552E+012  hours   (2.73E+011 days)
    Half-Life from Model Lake : 7.148E+013  hours   (2.978E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       9.23e-008       10.8         1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.096           3.24e+003    0          
     Persistence Time: 733 hr




                    

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