ChemSpider 2D Image | 2-Ethyl-6,6-dimethyl-4-(propylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine | C16H22N2OS2

2-Ethyl-6,6-dimethyl-4-(propylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine

  • Molecular FormulaC16H22N2OS2
  • Average mass322.489 Da
  • Monoisotopic mass322.117340 Da
  • ChemSpider ID1494385

More details:

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

2-Ethyl-6,6-dimethyl-4-(propylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
2-Ethyl-6,6-dimethyl-4-(propylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
2-Éthyl-6,6-diméthyl-4-(propylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
6H-Pyrano[4',3':4,5]thieno[2,3-d]pyrimidine, 2-ethyl-5,8-dihydro-6,6-dimethyl-4-(propylthio)- [ACD/Index Name]
2-ethyl-6,6-dimethyl-4-(propylthio)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine
2-Ethyl-6,6-dimethyl-4-propylsulfanyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluorene
2-ethyl-6,6-dimethyl-4-propylsulfanyl-5,8-dihydropyrano[2,3]thieno[2,4-d]pyrimidine
488801-01-0 [RN]

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

ZINC02342872 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 412.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 203.2±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3700.66
    ACD/KOC (pH 5.5): 12466.57
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3701.30
    ACD/KOC (pH 7.4): 12468.72
    Polar Surface Area: 89 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 55.2±5.0 dyne/cm
    Molar Volume: 263.9±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  0.399
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -6.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1721
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1160  (months      )
   Biowin4 (Primary Survey Model) :   3.0822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2448
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2726
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2966 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5383
      Log Koc:  3.731 

 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 = 3.227 (BCF = 1688)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+005  hours   (8727 days)
    Half-Life from Model Lake : 2.285E+006  hours   (9.521E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0141          1.16         1000       
   Water     7.24            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  27.4            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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