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ChemSpider 2D Image | N-Demethyl-N-formyldehydronuciferine | C19H17NO3

N-Demethyl-N-formyldehydronuciferine

  • Molecular FormulaC19H17NO3
  • Average mass307.343 Da
  • Monoisotopic mass307.120850 Da
  • ChemSpider ID115569

More details:

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

1,2-Dimethoxy-4,5-dihydro-6H-dibenzo[de,g]chinolin-6-carbaldehyd [German] [ACD/IUPAC Name]
1,2-Diméthoxy-4,5-dihydro-6H-dibenzo[de,g]quinoléine-6-carbaldéhyde [French] [ACD/IUPAC Name]
1,2-Dimethoxy-4,5-dihydro-6H-dibenzo[de,g]quinoline-6-carbaldehyde [ACD/IUPAC Name]
111017-06-2 [RN]
6H-Dibenzo[de,g]quinoline-6-carboxaldehyde, 4,5-dihydro-1,2-dimethoxy- [ACD/Index Name]
N-Demethyl-N-formyldehydronuciferine
4,5-Dihydro-1,2-dimethoxy-6H-dibenzo(de,g)quinoline-6-carboxaldehyde
6H-Dibenzo(de,g)quinoline-6-carboxaldehyde, 4,5-dihydro-1,2-dimethoxy-
6H-Dibenzo[de,g]quinoline-6-carboxaldehyde,4,5-dihydro-1,2-dimethoxy-
Aporphine, 6a,7-didehydro-1,2-dimethoxy-N-demethyl-N-formyl-

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

OE965WDD9H [DBID]
BRN 5982392 [DBID]
CCRIS 2104 [DBID]
UNII:OE965WDD9H [DBID]
UNII-OE965WDD9H [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.9±30.1 °C
Index of Refraction: 1.733
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.27
ACD/KOC (pH 5.5): 2473.43
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.27
ACD/KOC (pH 7.4): 2473.44
Polar Surface Area: 39 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 232.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  1.097
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9704 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.668E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -9.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1299
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3290
   Biowin6 (MITI Non-Linear Model):   0.1252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3493
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  5.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4921 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+004
      Log Koc:  4.010 

 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 = 1.911 (BCF = 81.51)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.653E+008  hours   (1.522E+007 days)
    Half-Life from Model Lake : 3.985E+009  hours   (1.66E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000192        1.2          1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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