ChemSpider 2D Image | 4-(Benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine | C16H14N2S2

4-(Benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine

  • Molecular FormulaC16H14N2S2
  • Average mass298.426 Da
  • Monoisotopic mass298.059845 Da
  • ChemSpider ID1043933

More details:

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

4-(Benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-(Benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-(Benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 6,7-dihydro-4-[(phenylmethyl)thio]- [ACD/Index Name]
12-(benzylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
4-(benzylthio)-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
727690-02-0 [RN]
TH03

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

ZINC01050855 [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: 486.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 247.8±28.7 °C
    Index of Refraction: 1.725
    Molar Refractivity: 87.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2278.57
    ACD/KOC (pH 5.5): 8810.42
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2278.83
    ACD/KOC (pH 7.4): 8811.44
    Polar Surface Area: 79 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 71.1±5.0 dyne/cm
    Molar Volume: 219.7±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  0.4791
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8429
   Biowin2 (Non-Linear Model)     :   0.8487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2737
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1108
 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):  9.69E-005 Pa (7.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  0.0879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.2231 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.528E+004
      Log Koc:  4.931 

 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 = 3.283 (BCF = 1920)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+005  hours   (4173 days)
    Half-Life from Model Lake : 1.093E+006  hours   (4.552E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0302          1.31         1000       
   Water     9.48            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  31.2            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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