ChemSpider 2D Image | Laurolitsine | C18H19NO4

Laurolitsine

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID545902

More details:






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

1,10-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-2,9-diol [German] [ACD/IUPAC Name]
1,10-Diméthoxy-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine-2,9-diol [French] [ACD/IUPAC Name]
1,10-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol [ACD/IUPAC Name]
4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-
4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy- [ACD/Index Name]
Laurolitsine
(+)-Norboldine
1,10-Dimethoxy-6a-α-noraporphine-2,9-diol
1,10-Dimethoxy-6a-α-noraporphine-2,9-diol
2,9-Dihydroxy-1,10-dimethoxynoraporphine
More...

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

5MT88IS14F [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 288.3±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.64
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 9.79
ACD/KOC (pH 7.4): 142.79
Polar Surface Area: 71 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 238.6±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 1.63E-009 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):  103
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  741.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.006E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -16.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3570
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2562
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 18.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  1.08E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.1125 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.661 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.022E+005
      Log Koc:  5.009 

 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 = 1.010 (BCF = 10.22)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+015  hours   (4.669E+013 days)
    Half-Life from Model Lake : 1.222E+016  hours   (5.093E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       6.1e-009        0.855        1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form