ChemSpider 2D Image | 2-(Benzylsulfanyl)-3-methylthieno[3,2-d]pyrimidin-4(3H)-one | C14H12N2OS2

2-(Benzylsulfanyl)-3-methylthieno[3,2-d]pyrimidin-4(3H)-one

  • Molecular FormulaC14H12N2OS2
  • Average mass288.388 Da
  • Monoisotopic mass288.039093 Da
  • ChemSpider ID3026975

More details:

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

2-(Benzylsulfanyl)-3-methylthieno[3,2-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-3-methylthieno[3,2-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-(Benzylsulfanyl)-3-méthylthiéno[3,2-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidin-4(3H)-one, 3-methyl-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(benzylsulfanyl)-3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
2-Benzylsulfanyl-3-methyl-3H-thieno[3,2-d]pyrimidin-4-one
2-benzylsulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
338779-09-2 [RN]
MFCD00140024 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 460.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.5±29.3 °C
    Index of Refraction: 1.703
    Molar Refractivity: 82.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 149.98
    ACD/KOC (pH 5.5): 1256.65
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 149.98
    ACD/KOC (pH 7.4): 1256.65
    Polar Surface Area: 86 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 213.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-009  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  17.5
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -10.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9485
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2685
 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):  5.35E-005 Pa (4.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  41.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9179 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+004
      Log Koc:  4.096 

 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 = 1.927 (BCF = 84.53)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.651E+009  hours   (1.105E+008 days)
    Half-Life from Model Lake : 2.892E+010  hours   (1.205E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       1.07e-005       6.6          1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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