ChemSpider 2D Image | 6-{[4-(4-Isopropylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid | C23H28N2O3S

6-{[4-(4-Isopropylphenyl)-5-methyl-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 ID3750612

More details:

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

3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-6-[[[5-methyl-4-[4-(1-methylethyl)phenyl]-2-thiazolyl]amino]carbonyl]- [ACD/Index Name]
6-{[4-(4-Isopropylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[4-(4-Isopropylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-{[4-(4-Isopropylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl}-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
Acide 6-{[4-(4-isopropylphényl)-5-méthyl-1,3-thiazol-2-yl]carbamoyl}-3,4-diméthyl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
3,4-dimethyl-6-({5-methyl-4-[4-(propan-2-yl)phenyl]-1,3-thiazol-2-yl}carbamoyl)cyclohex-3-ene-1-carboxylic acid
3,4-dimethyl-6-(N-{5-methyl-4-[4-(methylethyl)phenyl](1,3-thiazol-2-yl)}carbamoyl)cyclohex-3-enecarboxylic acid
6-({[4-(4-isopropylphenyl)-5-methyl-1,3-thiazol-2-yl]amino}carbonyl)-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
MFCD03074491

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: 1.600
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 700.64
ACD/KOC (pH 5.5): 1671.94
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 10.06
ACD/KOC (pH 7.4): 23.99
Polar Surface Area: 108 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 340.9±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.74  (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):  0.002988
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50574 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 :   2.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.611E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -15.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9433
   Biowin2 (Non-Linear Model)     :   0.8374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0768
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8593
 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  ): 22.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  2.54E+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 = 132.6511 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 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    :  3.559E+004
      Log Koc:  4.551 

 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: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.636E+013  hours   (2.348E+012 days)
    Half-Life from Model Lake : 6.148E+014  hours   (2.562E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       5.35e-006       0.205        1000       
   Water     1.81            900          1000       
   Soil      41.3            1.8e+003     1000       
   Sediment  56.9            8.1e+003     0          
     Persistence Time: 3.98e+003 hr

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