ChemSpider 2D Image | 10-Methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol | C20H23NO2

10-Methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol

  • Molecular FormulaC20H23NO2
  • Average mass309.402 Da
  • Monoisotopic mass309.172882 Da
  • ChemSpider ID4957056

More details:






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

10-Methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-11-ol [German] [ACD/IUPAC Name]
10-Méthoxy-6-propyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléin-11-ol [French] [ACD/IUPAC Name]
10-Methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol [ACD/IUPAC Name]
4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-10-methoxy-6-propyl-, (±)-
4H-Dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-10-methoxy-6-propyl- [ACD/Index Name]
63911-90-0 [RN]
N-n-Propylnorapocodeine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 475.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.3±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 22.04
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 220.82
ACD/KOC (pH 7.4): 1103.38
Polar Surface Area: 33 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 265.3±3.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  13.48
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.219 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.695E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2064
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0716
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1586
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 10.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.58 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 527.1151 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.610 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    97.752502 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.882 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  620.7
      Log Koc:  2.793 

 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 = 1.919 (BCF = 82.93)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+006  hours   (4.91E+004 days)
    Half-Life from Model Lake : 1.285E+007  hours   (5.356E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00793         0.178        1000       
   Water     18.2            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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