ChemSpider 2D Image | MFCD01918301 | C21H25NO4S

MFCD01918301

  • Molecular FormulaC21H25NO4S
  • Average mass387.492 Da
  • Monoisotopic mass387.150421 Da
  • ChemSpider ID848236

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

2-{[2-(2-Isopropyl-5-méthylphénoxy)acétyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01918301
302803-21-0 [RN]
AC1LJR34
AGN-PC-0JYVNO
AKOS001488351
METHYL 2-([(2-ISOPROPYL-5-METHYLPHENOXY)ACETYL]AMINO)-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/13428276 [DBID]
ZINC00622357 [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: 611.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.4±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 10166.31
    ACD/KOC (pH 5.5): 25699.07
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 10166.25
    ACD/KOC (pH 7.4): 25698.90
    Polar Surface Area: 93 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 313.7±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.02972
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.431E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2980
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2403
   Biowin6 (MITI Non-Linear Model):   0.0691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6977
 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):  4.24E-007 Pa (3.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08 
       Octanol/air (Koa) model:  5.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8560 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8768
      Log Koc:  3.943 

 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 = 3.890 (BCF = 7755)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+009  hours   (4.755E+007 days)
    Half-Life from Model Lake : 1.245E+010  hours   (5.187E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00108         1.89         1000       
   Water     2.52            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

    Click to predict properties on the Chemicalize site


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