ChemSpider 2D Image | 8a-Methyl-1,2,6,7,8,8a-hexahydro-5H-pyrimido[2,1-k]carbazol-3(4H)-one | C16H20N2O

8a-Methyl-1,2,6,7,8,8a-hexahydro-5H-pyrimido[2,1-k]carbazol-3(4H)-one

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID3023883

More details:

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

5H-Pyrimido[2,1-k]carbazol-3(4H)-one, 1,2,6,7,8,8a-hexahydro-8a-methyl- [ACD/Index Name]
8a-Methyl-1,2,6,7,8,8a-hexahydro-5H-pyrimido[2,1-k]carbazol-3(4H)-on [German] [ACD/IUPAC Name]
8a-Methyl-1,2,6,7,8,8a-hexahydro-5H-pyrimido[2,1-k]carbazol-3(4H)-one [ACD/IUPAC Name]
8a-Méthyl-1,2,6,7,8,8a-hexahydro-5H-pyrimido[2,1-k]carbazol-3(4H)-one [French] [ACD/IUPAC Name]
13-methyl-2,6-diazatetracyclo[11.4.0.0<1,6>.0<7,12>]heptadeca-7(12),8,10-trien-3-one
13-methyl-2,6-diazatetracyclo[11.4.0.0<1,6>.0<7,12>]heptadeca-7,9,11-trien-3-o ne
258269-60-2 [RN]
8a-methyl-4,5,6,7,8,8a-hexahydro-1H-pyrimido[2,1-k]carbazol-3(2H)-one
AC1MXUQJ
AGN-PC-0JY6DY
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.8±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 74.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.54
    ACD/KOC (pH 5.5): 810.12
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.93
    ACD/KOC (pH 7.4): 843.33
    Polar Surface Area: 32 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 209.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  24.78
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -6.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2625
   Biowin2 (Non-Linear Model)     :   0.0264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8994  (months      )
   Biowin4 (Primary Survey Model) :   3.0884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2782
   Biowin6 (MITI Non-Linear Model):   0.1080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6565
 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):  0.000372 Pa (2.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00806 
       Octanol/air (Koa) model:  0.00481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.8739 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3469
      Log Koc:  3.540 

 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 = 1.955 (BCF = 90.13)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.663E+005  hours   (1.11E+004 days)
    Half-Life from Model Lake : 2.905E+006  hours   (1.211E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0138          1.16         1000       
   Water     11.4            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.868           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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