ChemSpider 2D Image | 3-[5-(4-Oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)-2-furyl]benzoic acid | C21H16N2O4S

3-[5-(4-Oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)-2-furyl]benzoic acid

  • Molecular FormulaC21H16N2O4S
  • Average mass392.428 Da
  • Monoisotopic mass392.083069 Da
  • ChemSpider ID870139

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

3-[5-(4-Hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)-2-furyl]benzoic acid
3-[5-(4-Oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)-2-furyl]benzoesäure [German] [ACD/IUPAC Name]
3-[5-(4-Oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)-2-furyl]benzoic acid [ACD/IUPAC Name]
Acide 3-[5-(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl)-2-furyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[5-(3,4,5,6,7,8-hexahydro-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl)-2-furanyl]- [ACD/Index Name]
benzoic acid, 3-[5-(5,6,7,8-tetrahydro-4-hydroxy[1]benzothieno[2,3-d]pyrimidin-2-yl)-2-furanyl]-
3-[5-(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)furan-2-yl]benzoic acid
3-[5-(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)furan-2-yl]benzoic acid
3-[5-(4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl)-furan-2-yl]-benzoic acid
3-[5-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)furan-2-yl]benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-900/12992018 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.775
    Molar Refractivity: 104.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 20.09
    ACD/KOC (pH 5.5): 95.35
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 4.89
    Polar Surface Area: 120 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 67.2±7.0 dyne/cm
    Molar Volume: 250.2±7.0 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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-017  (Modified Grain method)
    Subcooled liquid VP: 8.42E-014 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):  0.02209
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -15.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0571
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2159  (months      )
   Biowin4 (Primary Survey Model) :   3.3577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0256
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5224
 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):  1.12E-011 Pa (8.42E-014 mm Hg)
  Log Koa (Koawin est  ): 21.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+005 
       Octanol/air (Koa) model:  3.08E+008 
   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 = 113.0301 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.997E+004
      Log Koc:  4.778 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.957E+013  hours   (2.065E+012 days)
    Half-Life from Model Lake : 5.407E+014  hours   (2.253E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00144         2.27         1000       
   Water     2.25            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 5.25e+003 hr

    Click to predict properties on the Chemicalize site


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