ChemSpider 2D Image | 3-{[4-(4-tert-Butylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic acid | C26H31NO5S

3-{[4-(4-tert-Butylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic acid

  • Molecular FormulaC26H31NO5S
  • Average mass469.593 Da
  • Monoisotopic mass469.192291 Da
  • ChemSpider ID3603458

More details:

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

3-({3-(Methoxycarbonyl)-5-methyl-4-[4-(2-methyl-2-propanyl)phenyl]-2-thienyl}carbamoyl)bicyclo[2.2.1]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
3-({3-(Methoxycarbonyl)-5-methyl-4-[4-(2-methyl-2-propanyl)phenyl]-2-thienyl}carbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid [ACD/IUPAC Name]
3-{[4-(4-tert-Butylphenyl)-3-(methoxycarbonyl)-5-methyl-2-thienyl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic acid
3-Thiophenecarboxylic acid, 2-[[(3-carboxybicyclo[2.2.1]hept-2-yl)carbonyl]amino]-4-[4-(1,1-dimethylethyl)phenyl]-5-methyl-, 3-methyl ester [ACD/Index Name]
Acide 3-({3-(méthoxycarbonyl)-5-méthyl-4-[4-(2-méthyl-2-propanyl)phényl]-2-thiényl}carbamoyl)bicyclo[2.2.1]heptane-2-carboxylique [French] [ACD/IUPAC Name]
3-(N-{4-[4-(tert-butyl)phenyl]-3-(methoxycarbonyl)-5-methyl-2-thienyl}carbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
3-{[4-(4-tert-butylphenyl)-3-(methoxycarbonyl)-5-methylthiophen-2-yl]carbamoyl}bicyclo[2.2.1]heptane-2-carboxylic acid
6-[[4-(4-TERT-BUTYLPHENYL)-3-METHOXYCARBONYL-5-METHYLTHIOPHEN-2-YL]CARBAMOYL]BICYCLO[2.2.1]HEPTANE-5-CARBOXYLIC ACID
MFCD02056410

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 638.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.2±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 744.24
ACD/KOC (pH 5.5): 1854.42
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 11.94
ACD/KOC (pH 7.4): 29.74
Polar Surface Area: 121 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 371.7±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-015  (Modified Grain method)
    Subcooled liquid VP: 2.48E-012 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):  0.004521
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048619 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.401E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -14.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.9314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2192
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9814
 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):  3.31E-010 Pa (2.48E-012 mm Hg)
  Log Koa (Koawin est  ): 21.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+003 
       Octanol/air (Koa) model:  3.36E+008 
   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 =  56.2320 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.694E+004
      Log Koc:  4.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.392E+013  hours   (1.413E+012 days)
    Half-Life from Model Lake : 3.701E+014  hours   (1.542E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.000103        4.56         1000       
   Water     2.47            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  52.9            8.1e+003     0          
     Persistence Time: 3.68e+003 hr

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