ChemSpider 2D Image | (R)-(-)-Nuciferine | C19H21NO2

(R)-(-)-Nuciferine

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID9740
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(R)-(-)-Nuciferine
(-)-nuciferine
(-)-Nucipherine
(6aR)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin [German] [ACD/IUPAC Name]
(6aR)-1,2-Diméthoxy-6-méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine [French] [ACD/IUPAC Name]
(6aR)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline [ACD/IUPAC Name]
(6aR)-5,6,6a,7-Tetrahydro-1,2-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline
(9R)-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,?.0¹³,¹?]heptadeca-1(16),2,4,6,13(17),14-hexaene
(R)-1,2-Dimethoxyaporphine
(R)-nuciferine
More...

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

AIDS189198 [DBID]
AIDS-189198 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 151.9±17.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 4.30
    ACD/KOC (pH 5.5): 22.02
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 216.37
    ACD/KOC (pH 7.4): 1107.73
    Polar Surface Area: 22 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 256.8±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):  409.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  161.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
        Subcooled liquid VP: 4.78E-006 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):  13.23
           log Kow used: 3.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3678 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.88E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.523E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.39  (KowWin est)
      Log Kaw used:  -8.114  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.504
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7748
       Biowin2 (Non-Linear Model)     :   0.9040
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0257  (months      )
       Biowin4 (Primary Survey Model) :   3.1507  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0799
       Biowin6 (MITI Non-Linear Model):   0.0360
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9291
     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):  0.000637 Pa (4.78E-006 mm Hg)
      Log Koa (Koawin est  ): 11.504
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00471 
           Octanol/air (Koa) model:  0.0783 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.145 
           Mackay model           :  0.274 
           Octanol/air (Koa) model:  0.862 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 204.8515 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.627 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.738E+004
          Log Koc:  4.676 
    
     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 = 1.908 (BCF = 80.91)
           log Kow used: 3.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.352E+006  hours   (2.23E+005 days)
        Half-Life from Model Lake : 5.839E+007  hours   (2.433E+006 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       0.00108         1.25         1000       
       Water     9.57            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.625           1.3e+004     0          
         Persistence Time: 2.74e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement