ChemSpider 2D Image | 3,4-Dimethyl-6-[(2-phenylethyl)carbamoyl]-3-cyclohexene-1-carboxylic acid | C18H23NO3

3,4-Dimethyl-6-[(2-phenylethyl)carbamoyl]-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC18H23NO3
  • Average mass301.380 Da
  • Monoisotopic mass301.167786 Da
  • ChemSpider ID2165183

More details:

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

3,4-Dimethyl-6-[(2-phenylethyl)carbamoyl]-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
3,4-Dimethyl-6-[(2-phenylethyl)carbamoyl]-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-6-[[(2-phenylethyl)amino]carbonyl]- [ACD/Index Name]
Acide 3,4-diméthyl-6-[(2-phényléthyl)carbamoyl]-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
[425623-97-8] [RN]
3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
3,4-dimethyl-6-(phenethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
3,4-dimethyl-6-(phenethylcarbamoyl)cyclohex-3-enecarboxylic acid
3,4-dimethyl-6-{[(2-phenylethyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
3,4-Dimethyl-6-{[(2-phenylethyl)amino]-carbonyl}cyclohex-3-ene-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02282295 [DBID]
BIM-0005350.P001 [DBID]
CBMicro_005387 [DBID]
MFCD02153190 [DBID]
MLS000523308 [DBID]
SMR000123286 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 11.89
ACD/KOC (pH 5.5): 92.90
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.51
Polar Surface Area: 66 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 265.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  6.425
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.08 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 :   7.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.599E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0697
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7907  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2233
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2201
 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):  5.15E-006 Pa (3.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9684 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 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): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3254
      Log Koc:  3.512 

 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: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.322E+010  hours   (5.507E+008 days)
    Half-Life from Model Lake : 1.442E+011  hours   (6.008E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       4.33e-005       0.204        1000       
   Water     15.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.4             3.24e+003    0          
     Persistence Time: 791 hr

Click to predict properties on the Chemicalize site


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