ChemSpider 2D Image | 15-Ethyl-4-hydroxy-11-aza-1-azoniapentacyclo[13.3.1.0~1,12~.0~4,12~.0~5,10~]nonadeca-5,7,9-triene | C19H27N2O

15-Ethyl-4-hydroxy-11-aza-1-azoniapentacyclo[13.3.1.01,12.04,12.05,10]nonadeca-5,7,9-triene

  • Molecular FormulaC19H27N2O
  • Average mass299.430 Da
  • Monoisotopic mass299.211792 Da
  • ChemSpider ID2341324

  • Charge - Charge

More details:

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

15-Ethyl-4-hydroxy-11-aza-1-azoniapentacyclo[13.3.1.01,12.04,12.05,10]nonadeca-5,7,9-trien [German] [ACD/IUPAC Name]
15-Ethyl-4-hydroxy-11-aza-1-azoniapentacyclo[13.3.1.01,12.04,12.05,10]nonadeca-5,7,9-triene [ACD/IUPAC Name]
15-Éthyl-4-hydroxy-11-aza-1-azoniapentacyclo[13.3.1.01,12.04,12.05,10]nonadéca-5,7,9-triène [French] [ACD/IUPAC Name]
3,7-Methanoazocino(1',2':1,2)pyrrolo(2,3-b)indol-7-ium, 3-ethyl-1,2,3,4,5,6,8,9,9a,14-decahydro-9a-hydroxy-
3,7-Methanoazocino[1',2':1,2]pyrrolo[2,3-b]indol-7-ium, 3-ethyl-1,2,3,4,5,6,8,9,9a,14-decahydro-9a-hydroxy- [ACD/Index Name]
1360-84-5 [RN]
15381-61-0 [RN]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.20
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.31
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.31
Polar Surface Area: 32 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-014  (Modified Grain method)
    Subcooled liquid VP: 3.61E-012 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):  1.001e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0522 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.006E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -16.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1805
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7661  (months      )
   Biowin4 (Primary Survey Model) :   2.8470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0977
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2775
 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):  4.81E-010 Pa (3.61E-012 mm Hg)
  Log Koa (Koawin est  ): 16.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+003 
       Octanol/air (Koa) model:  7.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2833 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2171
      Log Koc:  3.337 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.21E+014  hours   (3.838E+013 days)
    Half-Life from Model Lake : 1.005E+016  hours   (4.187E+014 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       4.94e-006       2.88         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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