ChemSpider 2D Image | Adamantan-1-yl(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)methanone | C26H32N2O

Adamantan-1-yl(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)methanone

  • Molecular FormulaC26H32N2O
  • Average mass388.545 Da
  • Monoisotopic mass388.251465 Da
  • ChemSpider ID2219318

More details:

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

Adamantan-1-yl(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)methanone [ACD/IUPAC Name]
Adamantan-1-yl(8-méthyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1,2,3a,4,5,6-hexahydro-8-methyl-3H-pyrazino[3,2,1-jk]carbazol-3-yl)tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)(tricyclo[3.3.1.13,7]dec-1-yl)methanone
1H-pyrazino[3,2,1-jk]carbazole, 2,3,3a,4,5,6-hexahydro-8-methyl-3-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-
3-(1-adamantylcarbonyl)-8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole
704877-98-5 [RN]
adamantan-1-yl(8-methyl-3a,4,5,6-tetrahydro-1H-pyrazino[3,2,1-jk]carbazol-3(2H)-yl)methanone

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

A3691/0156618 [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: 610.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.8±31.5 °C
    Index of Refraction: 1.766
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10568.89
    ACD/KOC (pH 5.5): 26423.42
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10568.90
    ACD/KOC (pH 7.4): 26423.45
    Polar Surface Area: 25 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 274.6±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-011  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  0.01401
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -9.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6981
   Biowin2 (Non-Linear Model)     :   0.4046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9245  (months      )
   Biowin4 (Primary Survey Model) :   3.2021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0143
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8946
 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):  1.32E-006 Pa (9.89E-009 mm Hg)
  Log Koa (Koawin est  ): 15.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  1.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.2639 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.252 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.166E+007
      Log Koc:  7.067 

 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 = 4.178 (BCF = 1.507e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+008  hours   (6.879E+006 days)
    Half-Life from Model Lake : 1.801E+009  hours   (7.505E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00182         0.975        1000       
   Water     1.84            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.1            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

    Click to predict properties on the Chemicalize site


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