ChemSpider 2D Image | 3-(2-Furylmethyl)-2-{[(5-hydroxy-1H-pyrazol-3-yl)methyl]sulfanyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | C18H16N4O3S2

3-(2-Furylmethyl)-2-{[(5-hydroxy-1H-pyrazol-3-yl)methyl]sulfanyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC18H16N4O3S2
  • Average mass400.475 Da
  • Monoisotopic mass400.066376 Da
  • ChemSpider ID1666185

More details:

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

3-(2-Furylmethyl)-2-{[(5-hydroxy-1H-pyrazol-3-yl)methyl]sulfanyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-(2-Furylmethyl)-2-{[(5-hydroxy-1H-pyrazol-3-yl)methyl]sulfanyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
3-(2-Furylméthyl)-2-{[(5-hydroxy-1H-pyrazol-3-yl)méthyl]sulfanyl}-3,5,6,7-tétrahydro-4H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3-(2-furanylmethyl)-3,5,6,7-tetrahydro-2-[[(5-hydroxy-1H-pyrazol-3-yl)methyl]thio]- [ACD/Index Name]
3-(2-furylmethyl)-2-{[(5-hydroxy-1H-pyrazol-3-yl)methyl]thio}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
3-(furan-2-ylmethyl)-2-(((5-hydroxy-1H-pyrazol-3-yl)methyl)thio)-6,7-dihydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
956202-00-9 [RN]

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

ZINC02875776 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 731.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 395.9±35.7 °C
Index of Refraction: 1.847
Molar Refractivity: 104.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 94.78
ACD/KOC (pH 5.5): 896.29
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 71.44
ACD/KOC (pH 7.4): 675.55
Polar Surface Area: 148 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 78.4±7.0 dyne/cm
Molar Volume: 234.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-015  (Modified Grain method)
    Subcooled liquid VP: 3.4E-012 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):  18.95
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -16.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8764
   Biowin2 (Non-Linear Model)     :   0.7627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1103  (months      )
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7927
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4365
 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):  4.53E-010 Pa (3.4E-012 mm Hg)
  Log Koa (Koawin est  ): 19.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+003 
       Octanol/air (Koa) model:  6.76E+006 
   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 = 234.1307 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.783E+005
      Log Koc:  5.251 

 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 = 1.289 (BCF = 19.44)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.466E+015  hours   (1.444E+014 days)
    Half-Life from Model Lake : 3.782E+016  hours   (1.576E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.01e-006       1.05         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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