ChemSpider 2D Image | MFCD01650662 | C14H17NO5S

MFCD01650662

  • Molecular FormulaC14H17NO5S
  • Average mass311.353 Da
  • Monoisotopic mass311.082733 Da
  • ChemSpider ID2068747

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

2-(Propionylamino)-5,6-dihydro-4H-cyclopenta[b]thiophène-3,4-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3,4-dicarboxylic acid, 5,6-dihydro-2-[(1-oxopropyl)amino]-, dimethyl ester [ACD/Index Name]
Dimethyl 2-(propionylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2-(propionylamino)-5,6-dihydro-4H-cyclopenta[b]thiophen-3,4-dicarboxylat [German] [ACD/IUPAC Name]
MFCD01650662
3,4-dimethyl 2-propanamido-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
307506-25-8 [RN]
DI-ME 2-(PROPIONYLAMINO)-5,6-DIHYDRO-4H-CYCLOPENTA(B)THIOPHENE-3,4-DICARBOXYLATE
dimethyl 2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
dimethyl 2-propionamido-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02140518 [DBID]
EU-0005498 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 487.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.4±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.87
    ACD/KOC (pH 5.5): 546.53
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.87
    ACD/KOC (pH 7.4): 546.53
    Polar Surface Area: 110 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 233.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 7.75E-007 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):  143
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  843.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.930E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2672
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9248  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6049
   Biowin6 (MITI Non-Linear Model):   0.5443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0760
 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):  0.000103 Pa (7.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.512 
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0797 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.14
      Log Koc:  1.749 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.984 (BCF = 9.631)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+010  hours   (8.839E+008 days)
    Half-Life from Model Lake : 2.314E+011  hours   (9.643E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.04e-006       4.14         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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