ChemSpider 2D Image | 3-[2-(3,4-Diethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine | C23H29N3O2S

3-[2-(3,4-Diethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID12515552

More details:

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

3-[2-(3,4-Diethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imin [German] [ACD/IUPAC Name]
3-[2-(3,4-Diethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine [ACD/IUPAC Name]
3-[2-(3,4-Diéthoxyphényl)éthyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thiéno[2,3-d]pyrimidin-4-imine [French] [ACD/IUPAC Name]
4H-Cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine, 3-[2-(3,4-diethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydro- [ACD/Index Name]
3-[2-(3,4-Diethoxy-phenyl)-ethyl]-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-ylideneamine
3-[2-(3,4-diethoxyphenyl)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[2,1-d]pyrimidino[4,5-b]thiophen-4-imine
3-[2-(3,4-diethoxyphenyl)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-d]pyrimidin-4-imine
627053-62-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.6±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2135.19
    ACD/KOC (pH 5.5): 6832.35
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4375.46
    ACD/KOC (pH 7.4): 14000.93
    Polar Surface Area: 86 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 326.6±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-009 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):  0.06038
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -9.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9794
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9489  (months      )
   Biowin4 (Primary Survey Model) :   3.2026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0435
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1387
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.7673 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.301E+006
      Log Koc:  6.519 

 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 = 3.478 (BCF = 3004)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.959E+008  hours   (1.65E+007 days)
    Half-Life from Model Lake : 4.319E+009  hours   (1.8E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00325         1.4          1000       
   Water     4.56            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

    Click to predict properties on the Chemicalize site


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