ChemSpider 2D Image | 3-Butyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine | C15H21N3S

3-Butyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine

  • Molecular FormulaC15H21N3S
  • Average mass275.412 Da
  • Monoisotopic mass275.145630 Da
  • ChemSpider ID10867006

More details:

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

3-Butyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imin [German] [ACD/IUPAC Name]
3-Butyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-imine [ACD/IUPAC Name]
3-Butyl-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-butyl-3,5,6,7,8,9-hexahydro- [ACD/Index Name]
380344-63-8 [RN]
3-Butyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-ylideneamine
3-butyl-3,5,6,7,8,9-hexahydrocyclohepta[2,1-d]pyrimidino[4,5-b]thiophen-4-imine
3-butyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-d]pyrimidin-4-imine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 431.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.4±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 80.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 65.58
    ACD/KOC (pH 5.5): 432.56
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 329.45
    ACD/KOC (pH 7.4): 2172.90
    Polar Surface Area: 68 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 214.5±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-007  (Modified Grain method)
    Subcooled liquid VP: 8.66E-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):  2.215e+004
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.074E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -6.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7790
   Biowin2 (Non-Linear Model)     :   0.8182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0699
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1805
 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):  0.00115 Pa (8.66E-006 mm Hg)
  Log Koa (Koawin est  ): 5.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  2.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0858 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  1.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5692 E-12 cm3/molecule-sec
      Half-Life =     1.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.401E+004
      Log Koc:  4.532 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.867E+004  hours   (2028 days)
    Half-Life from Model Lake : 5.311E+005  hours   (2.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.431           24.3         1000       
   Water     40              360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 524 hr

    Click to predict properties on the Chemicalize site


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