ChemSpider 2D Image | Methyl 2-[(3-cyclopentylpropanoyl)amino]-4-(3,4-dimethylphenyl)-3-thiophenecarboxylate | C22H27NO3S

Methyl 2-[(3-cyclopentylpropanoyl)amino]-4-(3,4-dimethylphenyl)-3-thiophenecarboxylate

  • Molecular FormulaC22H27NO3S
  • Average mass385.520 Da
  • Monoisotopic mass385.171173 Da
  • ChemSpider ID1391416

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

2-[(3-Cyclopentylpropanoyl)amino]-4-(3,4-diméthylphényl)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(3-cyclopentyl-1-oxopropyl)amino]-4-(3,4-dimethylphenyl)-, methyl ester [ACD/Index Name]
Methyl 2-[(3-cyclopentylpropanoyl)amino]-4-(3,4-dimethylphenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-[(3-cyclopentylpropanoyl)amino]-4-(3,4-dimethylphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(3-Cyclopentyl-propionylamino)-4-(3,4-dimethyl-phenyl)-thiophene-3-carboxylic acid methyl ester
445232-12-2 [RN]
AC1LX1W6
AGN-PC-0K8YED
AKOS003285149
CBMBLMOHCKXOBX-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41022954 [DBID]
ZINC02107955 [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: 563.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 5.95
    ACD/BCF (pH 5.5): 19449.99
    ACD/KOC (pH 5.5): 40887.93
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19449.99
    ACD/KOC (pH 7.4): 40887.93
    Polar Surface Area: 84 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 329.0±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  0.01354
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -9.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0577
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3420
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1534
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 16.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  2.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3822 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.3E+004
      Log Koc:  4.633 

 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 = 4.208 (BCF = 1.615e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.356E+008  hours   (9.815E+006 days)
    Half-Life from Model Lake :  2.57E+009  hours   (1.071E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.0201          10.1         1000       
   Water     2.45            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  55              8.1e+003     0          
     Persistence Time: 3.56e+003 hr

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