ChemSpider 2D Image | 6-{[3-(Ethoxycarbonyl)-4-(4-isobutylphenyl)-5-methyl-2-thienyl]carbamoyl}-3-cyclohexene-1-carboxylic acid | C26H31NO5S

6-{[3-(Ethoxycarbonyl)-4-(4-isobutylphenyl)-5-methyl-2-thienyl]carbamoyl}-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC26H31NO5S
  • Average mass469.593 Da
  • Monoisotopic mass469.192291 Da
  • ChemSpider ID2818110

More details:

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

3-Thiophenecarboxylic acid, 2-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]amino]-5-methyl-4-[4-(2-methylpropyl)phenyl]-, 3-ethyl ester [ACD/Index Name]
6-{[3-(Ethoxycarbonyl)-4-(4-isobutylphenyl)-5-methyl-2-thienyl]carbamoyl}-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[3-(Ethoxycarbonyl)-4-(4-isobutylphenyl)-5-methyl-2-thienyl]carbamoyl}-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-{[3-(Ethoxycarbonyl)-4-(4-isobutylphenyl)-5-methyl-2-thienyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
Acide 6-{[3-(éthoxycarbonyl)-4-(4-isobutylphényl)-5-méthyl-2-thiényl]carbamoyl}-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
2-[(6-Carboxy-cyclohex-3-enecarbonyl)-amino]-4-(4-isobutyl-phenyl)-5-methyl-thiophene-3-carboxylic acid ethyl ester
6-({3-(ethoxycarbonyl)-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophen-2-yl}carbamoyl)cyclohex-3-ene-1-carboxylic acid
6-(N-{3-(ethoxycarbonyl)-5-methyl-4-[4-(2-methylpropyl)phenyl]-2-thienyl}carbamoyl)cyclohex-3-enecarboxylic acid
6-[[3-ETHOXYCARBONYL-5-METHYL-4-[4-(2-METHYLPROPYL)PHENYL]THIOPHEN-2-YL]CARBAMOYL]CYCLOHEX-3-ENE-1-CARBOXYLIC ACID
6-{[3-(ETHOXYCARBONYL)-5-METHYL-4-[4-(2-METHYLPROPYL)PHENYL]THIOPHEN-2-YL]CARBAMOYL}CYCLOHEX-3-ENE-1-CARBOXYLIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 648.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.8±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 130.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 806.78
ACD/KOC (pH 5.5): 1810.71
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 13.42
ACD/KOC (pH 7.4): 30.11
Polar Surface Area: 121 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 382.2±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-015  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.001964
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043807 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 :   7.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.939E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -14.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0903
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0619
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9352
 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):  1.83E-010 Pa (1.37E-012 mm Hg)
  Log Koa (Koawin est  ): 21.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+004 
       Octanol/air (Koa) model:  4.43E+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 = 117.2740 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  2.162E+004
      Log Koc:  4.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+013  hours   (7.086E+011 days)
    Half-Life from Model Lake : 1.855E+014  hours   (7.731E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.000347        0.845        1000       
   Water     1.95            900          1000       
   Soil      41.6            1.8e+003     1000       
   Sediment  56.4            8.1e+003     0          
     Persistence Time: 3.89e+003 hr

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