ChemSpider 2D Image | [6-(Methoxycarbonyl)-2-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]acetic acid | C11H10N2O5S

[6-(Methoxycarbonyl)-2-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]acetic acid

  • Molecular FormulaC11H10N2O5S
  • Average mass282.272 Da
  • Monoisotopic mass282.031036 Da
  • ChemSpider ID5419534

More details:

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

[6-(Methoxycarbonyl)-2-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]acetic acid [ACD/IUPAC Name]
[6-(Methoxycarbonyl)-2-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]essigsäure [German] [ACD/IUPAC Name]
Acide [6-(méthoxycarbonyl)-2-méthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-5-yl]acétique [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-5-acetic acid, 3,4-dihydro-6-(methoxycarbonyl)-2-methyl-4-oxo- [ACD/Index Name]
2-[6-(methoxycarbonyl)-2-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid
2-[6-(methoxycarbonyl)-2-methyl-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-5-yl]ac etic acid
868238-08-8 [RN]
MFCD07343865 [MDL number]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 66.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 65.6±7.0 dyne/cm
Molar Volume: 170.5±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-012  (Modified Grain method)
    Subcooled liquid VP: 6.46E-010 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):  495.6
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7906e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -13.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0702
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0260  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2604  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5741
   Biowin6 (MITI Non-Linear Model):   0.3344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4937
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.61E-008 Pa (6.46E-010 mm Hg)
  Log Koa (Koawin est  ): 14.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.8 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1654 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.9
      Log Koc:  1.201 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.055E+012  hours   (1.273E+011 days)
    Half-Life from Model Lake : 3.333E+013  hours   (1.389E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.67e-005       3.5          1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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