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Search term: ADYVEIWMHIRONU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-[(3-Acetamidophenyl)carbamoyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid | C18H22N2O4

6-[(3-Acetamidophenyl)carbamoyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC18H22N2O4
  • Average mass330.378 Da
  • Monoisotopic mass330.157959 Da
  • ChemSpider ID4969054

More details:

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

3-Cyclohexene-1-carboxylic acid, 6-[[[3-(acetylamino)phenyl]amino]carbonyl]-3,4-dimethyl- [ACD/Index Name]
6-[(3-Acetamidophenyl)carbamoyl]-3,4-dimethyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-[(3-Acetamidophenyl)carbamoyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-[(3-Acetamidophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
Acide 6-[(3-acétamidophényl)carbamoyl]-3,4-diméthyl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
6-((3-acetamidophenyl)carbamoyl)-3,4-dimethylcyclohex-3-enecarboxylic acid
6-({[3-(acetylamino)phenyl]amino}carbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
6-(3-Acetylamino-phenylcarbamoyl)-3,4-dimethyl-cyclohex-3-enecarboxylic acid
6-{[3-(acetylamino)phenyl]carbamoyl}-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
904800-69-7 [RN]
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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: 637.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 339.2±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 3.50
    ACD/KOC (pH 5.5): 39.51
    ACD/LogD (pH 7.4): -0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 259.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  55.43
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.32 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 :   3.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.216E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -13.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0832
   Biowin2 (Non-Linear Model)     :   0.9872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7252  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2621
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8945
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 16.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  6.37E+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 = 203.9342 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  293.3
      Log Koc:  2.467 

 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: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+012  hours   (1.356E+011 days)
    Half-Life from Model Lake :  3.55E+013  hours   (1.479E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       3.13e-005       0.194        1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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