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ChemSpider 2D Image | MFCD01329568 | C20H17NO5S

MFCD01329568

  • Molecular FormulaC20H17NO5S
  • Average mass383.418 Da
  • Monoisotopic mass383.082733 Da
  • ChemSpider ID901929

More details:

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

2-{[(2-Oxo-2H-chromén-3-yl)carbonyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01329568
301694-40-6 [RN]
5586-93-6 [RN]
METHYL 2-([(2-OXO-2H-CHROMEN-3-YL)CARBONYL]AMINO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
methyl 2-(2-oxo-2H-chromene-3-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
methyl 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03160450 [DBID]
ZINC00731975 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 680.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.6±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2201.97
    ACD/KOC (pH 5.5): 8597.66
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2201.52
    ACD/KOC (pH 7.4): 8595.92
    Polar Surface Area: 110 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 267.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-013  (Modified Grain method)
    Subcooled liquid VP: 8.81E-011 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):  4.335
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -13.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2329
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8208  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3531
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4065
 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):  1.17E-008 Pa (8.81E-011 mm Hg)
  Log Koa (Koawin est  ): 16.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  255 
       Octanol/air (Koa) model:  1.43E+004 
   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 = 215.9866 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2356
      Log Koc:  3.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.961 (BCF = 91.44)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.475E+011  hours   (3.948E+010 days)
    Half-Life from Model Lake : 1.034E+013  hours   (4.307E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000159        1.09         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.771           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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