ChemSpider 2D Image | Emetan | C25H32N2

Emetan

  • Molecular FormulaC25H32N2
  • Average mass360.535 Da
  • Monoisotopic mass360.256561 Da
  • ChemSpider ID7827688

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2H-Benzo[a]quinolizine, 3-ethyl-1,3,4,6,7,11b-hexahydro-2-[[(1R)-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl]-, (2S,3R,11bS)- [ACD/Index Name]
Emetan [ACD/IUPAC Name]
Emetan [German] [ACD/IUPAC Name]
Émétan [French] [ACD/IUPAC Name]

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

CHEBI:36380 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 169.2±19.7 °C
Index of Refraction: 1.621
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.87
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 9.56
Polar Surface Area: 15 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 321.3±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-007 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):  0.4935
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -8.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6338
   Biowin2 (Non-Linear Model)     :   0.1121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0223  (months      )
   Biowin4 (Primary Survey Model) :   2.9458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4311
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7563 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.232E+007
      Log Koc:  7.091 

 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 = 3.847 (BCF = 7028)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.725E+007  hours   (1.135E+006 days)
    Half-Life from Model Lake : 2.973E+008  hours   (1.239E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.000938        1.5          1000       
   Water     2.69            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

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