ChemSpider 2D Image | 3-Ethyl-8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole | C17H22N2

3-Ethyl-8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole

  • Molecular FormulaC17H22N2
  • Average mass254.370 Da
  • Monoisotopic mass254.178299 Da
  • ChemSpider ID179155

More details:

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

1H-Pyrazino[3,2,1-jk]carbazole, 3-ethyl-2,3,3a,4,5,6-hexahydro-8-methyl- [ACD/Index Name]
3-Ethyl-8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol [German] [ACD/IUPAC Name]
3-Ethyl-8-methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole [ACD/IUPAC Name]
3-Éthyl-8-méthyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole [French] [ACD/IUPAC Name]

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

BIM-0042593.P001 [DBID]
CBMicro_042685 [DBID]
ChemDiv2_004490 [DBID]
MLS000109663 [DBID]
SMR000105603 [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: 415.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.8±25.4 °C
Index of Refraction: 1.659
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.97
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 13.18
ACD/KOC (pH 7.4): 70.38
Polar Surface Area: 8 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 212.1±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  75.97
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.811E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -6.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2706
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0526  (months      )
   Biowin4 (Primary Survey Model) :   2.8362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0127
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5859
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 10.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.00379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8341 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9748
      Log Koc:  3.989 

 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 = 2.435 (BCF = 272.3)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.021E+004  hours   (2092 days)
    Half-Life from Model Lake : 5.478E+005  hours   (2.283E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00658         0.249        1000       
   Water     12.9            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  4.6             1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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