ChemSpider 2D Image | Methyl 2-{[4-(cyclopentyloxy)benzoyl]amino}-4-(4-ethylphenyl)-5-methyl-3-thiophenecarboxylate | C27H29NO4S

Methyl 2-{[4-(cyclopentyloxy)benzoyl]amino}-4-(4-ethylphenyl)-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC27H29NO4S
  • Average mass463.589 Da
  • Monoisotopic mass463.181732 Da
  • ChemSpider ID1389875

More details:

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

2-{[4-(Cyclopentyloxy)benzoyl]amino}-4-(4-éthylphényl)-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[4-(cyclopentyloxy)benzoyl]amino]-4-(4-ethylphenyl)-5-methyl-, methyl ester [ACD/Index Name]
Methyl 2-{[4-(cyclopentyloxy)benzoyl]amino}-4-(4-ethylphenyl)-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-{[4-(cyclopentyloxy)benzoyl]amino}-4-(4-ethylphenyl)-5-methylthiophene-3-carboxylate
Methyl-2-{[4-(cyclopentyloxy)benzoyl]amino}-4-(4-ethylphenyl)-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(4-Cyclopentyloxy-benzoylamino)-4-(4-ethyl-phenyl)-5-methyl-thiophene-3-carboxylic acid methyl ester
438214-56-3 [RN]
AC1LWXC7
AGN-PC-0K8ξ2
AKOS003303337
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41018244 [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: 544.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.2±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 133.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.55
    ACD/LogD (pH 5.5): 6.83
    ACD/BCF (pH 5.5): 91702.84
    ACD/KOC (pH 5.5): 124066.12
    ACD/LogD (pH 7.4): 6.83
    ACD/BCF (pH 7.4): 91701.84
    ACD/KOC (pH 7.4): 124064.76
    Polar Surface Area: 93 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 378.8±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-015  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  0.0004238
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -11.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1524
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0529  (months      )
   Biowin4 (Primary Survey Model) :   3.5533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1422
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2387
 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):  8.36E-010 Pa (6.27E-012 mm Hg)
  Log Koa (Koawin est  ): 19.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+003 
       Octanol/air (Koa) model:  5.07E+006 
   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 =  76.6228 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.675 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    :  1.581E+005
      Log Koc:  5.199 

 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 = 4.037 (BCF = 1.088e+004)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+010  hours   (1.222E+009 days)
    Half-Life from Model Lake : 3.198E+011  hours   (1.333E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0136          3.35         1000       
   Water     1.29            1.44e+003    1000       
   Soil      37.2            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 5.45e+003 hr

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