ChemSpider 2D Image | 10b-Hydroxy-3-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline-1-carbonitrile | C15H18N2O

10b-Hydroxy-3-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline-1-carbonitrile

  • Molecular FormulaC15H18N2O
  • Average mass242.316 Da
  • Monoisotopic mass242.141907 Da
  • ChemSpider ID2415667

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

10b-Hydroxy-3-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isochinolin-1-carbonitril [German] [ACD/IUPAC Name]
10b-Hydroxy-3-méthyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoléine-1-carbonitrile [French] [ACD/IUPAC Name]
10b-Hydroxy-3-methyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline-1-carbonitrile [ACD/IUPAC Name]
Benz[f]isoquinoline-1-carbonitrile, 1,2,3,4,4a,5,6,10b-octahydro-10b-hydroxy-3-methyl- [ACD/Index Name]
10b-hydroxy-3-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline-1-carbonitrile
10b-hydroxy-3-methyl-5,6,10b,4a-tetrahydronaphtho[2,1-c]piperidinecarbonitrile
97494-96-7 [RN]
AC1MKW9N
AGN-PC-053Z6Y
CHEMBL1529515
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3603/0152683 [DBID]
BAS 13091134 [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: 446.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 223.8±28.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 69.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.27
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.47
    ACD/KOC (pH 7.4): 96.81
    Polar Surface Area: 47 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 57.4±5.0 dyne/cm
    Molar Volume: 199.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  2.059e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.411E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -11.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6047
   Biowin2 (Non-Linear Model)     :   0.6990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0395  (months      )
   Biowin4 (Primary Survey Model) :   2.9230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4372
 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):  8.33E-005 Pa (6.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.036 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0231 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  410.1
      Log Koc:  2.613 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.058E+010  hours   (1.274E+009 days)
    Half-Life from Model Lake : 3.336E+011  hours   (1.39E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.99e-007       5.83         1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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