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ChemSpider 2D Image | 3-(3-Methylbutyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one | C11H14N2OS2

3-(3-Methylbutyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one

  • Molecular FormulaC11H14N2OS2
  • Average mass254.372 Da
  • Monoisotopic mass254.054749 Da
  • ChemSpider ID3358667

More details:

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

3-(3-Methylbutyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
3-(3-Methylbutyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
3-(3-Méthylbutyl)-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-(3-methylbutyl)-2-thioxo- [ACD/Index Name]
3-(3-Methyl-butyl)-2-thioxo-2,3-dihydro-1H-thieno[3,2-d]pyrimidin-4-one
3-isopentyl-2-sulfanylthieno[3,2-d]pyrimidin-4(3H)-one
3-isopentyl-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
440328-71-2 [RN]
MFCD03018838 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 376.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 181.8±25.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 70.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.27
    ACD/KOC (pH 5.5): 590.90
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.26
    ACD/KOC (pH 7.4): 590.79
    Polar Surface Area: 93 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 62.1±5.0 dyne/cm
    Molar Volume: 193.1±5.0 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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  562.6
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.912E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0467
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2700
   Biowin6 (MITI Non-Linear Model):   0.1006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7197
 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):  8.73E-005 Pa (6.55E-007 mm Hg)
  Log Koa (Koawin est  ): 10.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.00316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1190 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  192.1
      Log Koc:  2.284 

 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 = 0.742 (BCF = 5.522)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.623E+006  hours   (2.759E+005 days)
    Half-Life from Model Lake : 7.225E+007  hours   (3.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00367         1.61         1000       
   Water     25.8            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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