ChemSpider 2D Image | 2-mercapto-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4(3H)-one | C9H10N2O2S2

2-mercapto-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4(3H)-one

  • Molecular FormulaC9H10N2O2S2
  • Average mass242.318 Da
  • Monoisotopic mass242.018372 Da
  • ChemSpider ID11853250

More details:

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

2-mercapto-3-(2-methoxyethyl)thieno[3,2-d]pyrimidin-4(3H)-one
3-(2-Methoxyethyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
3-(2-Methoxyethyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
3-(2-Méthoxyéthyl)-2-thioxo-2,3-dihydrothiéno[3,2-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidin-4(1H)-one, 2,3-dihydro-3-(2-methoxyethyl)-2-thioxo- [ACD/Index Name]
3-(2-methoxyethyl)-2-sulfanylthieno[3,2-d]pyrimidin-4(3H)-one
3-(2-Methoxy-ethyl)-2-thioxo-2,3-dihydro-1H-thieno[3,2-d]pyrimidin-4-one
thieno[3,2-d]pyrimidin-4(3H)-one, 2-mercapto-3-(2-methoxyethyl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 384.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.4±29.6 °C
Index of Refraction: 1.707
Molar Refractivity: 63.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.46
ACD/KOC (pH 5.5): 94.20
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.43
Polar Surface Area: 109 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 162.1±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-007  (Modified Grain method)
    Subcooled liquid VP: 8.31E-006 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):  3781
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -11.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4950
   Biowin2 (Non-Linear Model)     :   0.2368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2350
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2075
 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):  0.00111 Pa (8.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0891 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.2703 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.34
      Log Koc:  1.758 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.797E+009  hours   (1.582E+008 days)
    Half-Life from Model Lake : 4.143E+010  hours   (1.726E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.5e-006        3.28         1000       
   Water     40.9            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement