ChemSpider 2D Image | 3-(5,6-Dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid | C11H12N2O3S

3-(5,6-Dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid

  • Molecular FormulaC11H12N2O3S
  • Average mass252.290 Da
  • Monoisotopic mass252.056870 Da
  • ChemSpider ID561164

More details:






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

3-(5,6-Dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid [ACD/IUPAC Name]
3-(5,6-Dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propansäure [German] [ACD/IUPAC Name]
450394-89-5 [RN]
Acide 3-(5,6-diméthyl-4-oxothiéno[2,3-d]pyrimidin-3(4H)-yl)propanoïque [French] [ACD/IUPAC Name]
MFCD02960613 [MDL number]
Thieno[2,3-d]pyrimidine-3(4H)-propanoic acid, 5,6-dimethyl-4-oxo- [ACD/Index Name]
[450394-89-5]
3-(5,6-dimethyl-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-3-yl)propanoic acid
3-(5,6-Dimethyl-4-oxo-4 H -thieno[2,3- d ]pyrimidi
3-(5,6-Dimethyl-4-oxo-4 H -thieno[2,3- d ]pyrimidin-3-yl)-propionic acid
More...

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

BAS 04801556 [DBID]
MLS000069108 [DBID]
SMR000012933 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 511.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.3±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 65.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.78
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 172.8±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
    Subcooled liquid VP: 9.83E-007 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):  5653
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -10.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9103
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9520  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3815
   Biowin6 (MITI Non-Linear Model):   0.1225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3873
 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):  0.000131 Pa (9.83E-007 mm Hg)
  Log Koa (Koawin est  ): 11.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  0.0416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.453 
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  0.769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1528 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.75
      Log Koc:  1.891 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+009  hours   (5.236E+007 days)
    Half-Life from Model Lake : 1.371E+010  hours   (5.712E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.58e-005       1.2          1000       
   Water     36.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr




                    

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