ChemSpider 2D Image | 10-Methoxy-6ab-aporphin-11-ol | C18H19NO2

10-Methoxy-6ab-aporphin-11-ol

  • Molecular FormulaC18H19NO2
  • Average mass281.349 Da
  • Monoisotopic mass281.141571 Da
  • ChemSpider ID4846

More details:






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

10-Methoxy-6ab-aporphin-11-ol
10-Methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-11-ol [German] [ACD/IUPAC Name]
10-Méthoxy-6-méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléin-11-ol [French] [ACD/IUPAC Name]
10-Methoxy-6-methyl-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-methyl- [ACD/Index Name]
5-21-05-00334 [Beilstein]
641-36-1 [RN]
10-Methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol (Apocodeine)
Apocodeine

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

BRN 0032938 [DBID]
NSC305238 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 228.4±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 10.71
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 73.85
ACD/KOC (pH 7.4): 525.01
Polar Surface Area: 33 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 231.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  135.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.38 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 :   4.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.211E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2197
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2106
 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):  9.37E-006 Pa (7.03E-008 mm Hg)
  Log Koa (Koawin est  ): 10.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.00318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 516.3797 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.914 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): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.2
      Log Koc:  2.241 

 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 = 1.162 (BCF = 14.53)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.98E+006  hours   (8.25E+004 days)
    Half-Life from Model Lake :  2.16E+007  hours   (9E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00803         0.18         1000       
   Water     23              900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 986 hr




                    

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