ChemSpider 2D Image | 6-{[4-(4-Isobutylphenyl)-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid | C23H28N2O3S

6-{[4-(4-Isobutylphenyl)-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC23H28N2O3S
  • Average mass412.545 Da
  • Monoisotopic mass412.182068 Da
  • ChemSpider ID2206186

More details:

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

3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-6-[[[4-[4-(2-methylpropyl)phenyl]-2-thiazolyl]amino]carbonyl]- [ACD/Index Name]
6-{[4-(4-Isobutylphenyl)-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[4-(4-Isobutylphenyl)-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-{[4-(4-Isobutylphenyl)-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
Acide 6-{[4-(4-isobutylphényl)-1,3-thiazol-2-yl]carbamoyl}-3,4-diméthyl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(1R,6S)-3,4-dimethyl-6-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
3,4-dimethyl-6-({4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl}carbamoyl)cyclohex-3-ene-1-carboxylic acid
3,4-dimethyl-6-(N-{4-[4-(2-methylpropyl)phenyl](1,3-thiazol-2-yl)}carbamoyl)cyclohex-3-enecarboxylic acid
3,4-dimethyl-6-[[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
492437-23-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41024825 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.599
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 719.59
    ACD/KOC (pH 5.5): 1703.72
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 10.31
    ACD/KOC (pH 7.4): 24.40
    Polar Surface Area: 108 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 340.8±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-014  (Modified Grain method)
    Subcooled liquid VP: 2.24E-011 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):  0.003337
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49235 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 :   2.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.711E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -14.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8887
   Biowin2 (Non-Linear Model)     :   0.7431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2067
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7892
 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):  2.99E-009 Pa (2.24E-011 mm Hg)
  Log Koa (Koawin est  ): 21.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  1.84E+009 
   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 = 134.0331 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 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    :  3.889E+004
      Log Koc:  4.590 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.682E+013  hours   (1.951E+012 days)
    Half-Life from Model Lake : 5.107E+014  hours   (2.128E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       6.46e-006       0.205        1000       
   Water     1.84            900          1000       
   Soil      41.4            1.8e+003     1000       
   Sediment  56.7            8.1e+003     0          
     Persistence Time: 3.97e+003 hr

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