ChemSpider 2D Image | 3-Benzyl-6-isopropyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one | C19H20N2O2S2

3-Benzyl-6-isopropyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC19H20N2O2S2
  • Average mass372.504 Da
  • Monoisotopic mass372.096619 Da
  • ChemSpider ID2221719

More details:

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

3-Benzyl-6-isopropyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
3-Benzyl-6-isopropyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-Benzyl-6-isopropyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
3-Benzyl-6-isopropyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 1,2,3,5,6,8-hexahydro-6-(1-methylethyl)-3-(phenylmethyl)-2-thioxo- [ACD/Index Name]
4H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,8-tetrahydro-2-mercapto-6-(1-methylethyl)-3-(phenylmethyl)-
1159827-25-4 [RN]
371127-30-9 [RN]
3-benzyl-6-(propan-2-yl)-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
3-benzyl-6-isopropyl-2-mercapto-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_004878 [DBID]
MLS000535495 [DBID]
SMR000142931 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.9±32.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 103.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 816.95
    ACD/KOC (pH 5.5): 4228.15
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 816.76
    ACD/KOC (pH 7.4): 4227.14
    Polar Surface Area: 102 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 68.1±5.0 dyne/cm
    Molar Volume: 272.0±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.7E-010 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):  0.9607
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.398E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8259
   Biowin2 (Non-Linear Model)     :   0.8858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2061  (months      )
   Biowin4 (Primary Survey Model) :   3.6478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3047
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2379
 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):  4.93E-008 Pa (3.7E-010 mm Hg)
  Log Koa (Koawin est  ): 15.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.8 
       Octanol/air (Koa) model:  333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.3000 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.5
      Log Koc:  2.560 

 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 = 2.611 (BCF = 408.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+009  hours   (1.312E+008 days)
    Half-Life from Model Lake : 3.434E+010  hours   (1.431E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00521         1.04         1000       
   Water     8.9             1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  5.5             1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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