ChemSpider 2D Image | 2-[6-(methoxycarbonyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid | C10H8N2O5S

2-[6-(methoxycarbonyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid

  • Molecular FormulaC10H8N2O5S
  • Average mass268.246 Da
  • Monoisotopic mass268.015381 Da
  • ChemSpider ID4143928

More details:

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

[6-(Methoxycarbonyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]acetic acid [ACD/IUPAC Name]
[6-(Methoxycarbonyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]essigsäure [German] [ACD/IUPAC Name]
2-[6-(methoxycarbonyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid
854137-65-8 [RN]
Acide [6-(méthoxycarbonyl)-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)-4-oxo- [ACD/Index Name]
2-(6-(Methoxycarbonyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl)acetic acid
2-[6-(methoxycarbonyl)-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-5-yl]acetic acid
MFCD07312765 [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: 636.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 339.0±31.5 °C
Index of Refraction: 1.731
Molar Refractivity: 62.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 73.1±7.0 dyne/cm
Molar Volume: 155.3±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-012  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  930.3
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1315
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9821  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5228
   Biowin6 (MITI Non-Linear Model):   0.2717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4649
 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):  1.21E-007 Pa (9.06E-010 mm Hg)
  Log Koa (Koawin est  ): 15.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1396 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.133E+013  hours   (3.805E+012 days)
    Half-Life from Model Lake : 9.963E+014  hours   (4.151E+013 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       3.85e-007       15.9         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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