ChemSpider 2D Image | MFCD03083860 | C20H20N2O4S2

MFCD03083860

  • Molecular FormulaC20H20N2O4S2
  • Average mass416.514 Da
  • Monoisotopic mass416.086456 Da
  • ChemSpider ID1037170

More details:

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

{[3-(4-Ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[3-(4-Ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(4-ethoxyphenyl)-3,4,5,6,7,8-hexahydro-4-oxo[1]benzothieno[2,3-d]pyrimidin-2-yl]thio]- [ACD/Index Name]
Acide {[3-(4-éthoxyphényl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
MFCD03083860
{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]thio}acetic acid
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
380453-36-1 [RN]

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

AO-364/40761153 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 679.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 364.4±34.3 °C
    Index of Refraction: 1.715
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 2.83
    ACD/KOC (pH 5.5): 17.03
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 133 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 282.3±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-014  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.07296
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.107E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -15.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0733
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7779  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0362
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2599
 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):  4.65E-009 Pa (3.49E-011 mm Hg)
  Log Koa (Koawin est  ): 20.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  645 
       Octanol/air (Koa) model:  1.94E+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 =  46.7861 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2231
      Log Koc:  3.348 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+014  hours   (8.257E+012 days)
    Half-Life from Model Lake : 2.162E+015  hours   (9.007E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       1.53e-006       5.49         1000       
   Water     6.6             900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  27.9            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

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