ChemSpider 2D Image | 7-Methyl-3-(3-methylbutyl)-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | C16H22N2OS2

7-Methyl-3-(3-methylbutyl)-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC16H22N2OS2
  • Average mass322.489 Da
  • Monoisotopic mass322.117340 Da
  • ChemSpider ID2584929

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-7-methyl-3-(3-methylbutyl)-2-thioxo- [ACD/Index Name]
[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-7-methyl-3-(3-methylbutyl)-
2-Mercapto-7-methyl-3-(3-methyl-butyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
7-Methyl-3-(3-methylbutyl)-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
7-Methyl-3-(3-methylbutyl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
7-Methyl-3-(3-methylbutyl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
7-Méthyl-3-(3-méthylbutyl)-2-thioxo-2,3,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
11-methyl-4-(3-methylbutyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
2-MERCAPTO-5-METHYL-5,6-DIHYDRO-[1,3]THIAZIN-4-ONE
571919-27-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 479.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.6±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2031.42
ACD/KOC (pH 5.5): 8115.59
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2031.24
ACD/KOC (pH 7.4): 8114.87
Polar Surface Area: 93 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 255.4±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 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):  0.4364
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -5.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1270
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9728
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 10.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  0.00404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.4920 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3866
      Log Koc:  3.587 

 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 = 3.192 (BCF = 1557)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6298  hours   (262.4 days)
    Half-Life from Model Lake : 6.885E+004  hours   (2869 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0285          0.92         1000       
   Water     11.1            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  28.3            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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