ChemSpider 2D Image | [(3,5,6-Trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid | C11H12N2O3S2

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

  • Molecular FormulaC11H12N2O3S2
  • Average mass284.355 Da
  • Monoisotopic mass284.028931 Da
  • ChemSpider ID815728

More details:

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

[(3,5,6-Trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(3,5,6-Trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(3,4-dihydro-3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)thio]- [ACD/Index Name]
Acide [(3,5,6-triméthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(3,5,6-Trimethyl-4-oxo-3,4-dihydro-thieno[2,3- d ]pyrimidin-2-ylsulfanyl)-acetic acid
(3,5,6-TRIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YLSULFANYL)-ACETIC ACID
2-({3,5,6-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetic acid
2-(3,5,6-trimethyl-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-2-ylthio)acetic acid
59898-73-6 [RN]
MFCD04023376

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

Density: 1.5±0.1 g/cm3
Boiling Point: 521.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.5±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 72.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 186.5±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  1220
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43219 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 :   5.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.023E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -12.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8950
   Biowin2 (Non-Linear Model)     :   0.9093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8812  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2246
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2423
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 13.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  19.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.3485 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 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): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.6
      Log Koc:  2.109 

 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: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+011  hours   (6.925E+009 days)
    Half-Life from Model Lake : 1.813E+012  hours   (7.555E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.1e-006        1.23         1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 630 hr

Click to predict properties on the Chemicalize site


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