ChemSpider 2D Image | Mecambridine | C22H25NO6

Mecambridine

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID142013

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-Mecambridine
[(13aS)-10,11,14-Trimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isochinolino[3,2-a]isochinolin-12-yl]methanol [German] [ACD/IUPAC Name]
[(13aS)-10,11,14-Triméthoxy-5,8,13,13a-tétrahydro-6H-[1,3]dioxolo[4,5-g]isoquinoléino[3,2-a]isoquinoléin-12-yl]méthanol [French] [ACD/IUPAC Name]
[(13aS)-10,11,14-Trimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl]methanol [ACD/IUPAC Name]
31098-60-9 [RN]
6H-1,3-Benzodioxolo[5,6-a]benzo[g]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (13aS)- [ACD/Index Name]
6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-
6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-10,11,14-trimethoxy-, (S)-
Mecambridine
27341-28-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.3±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 105.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 23.73
ACD/KOC (pH 5.5): 223.21
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 95.98
ACD/KOC (pH 7.4): 902.74
Polar Surface Area: 70 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 288.2±5.0 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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-013  (Modified Grain method)
    Subcooled liquid VP: 3.97E-011 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):  105.3
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -16.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2797
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7813  (months      )
   Biowin4 (Primary Survey Model) :   3.3614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4008
   Biowin6 (MITI Non-Linear Model):   0.1555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1107
 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):  5.29E-009 Pa (3.97E-011 mm Hg)
  Log Koa (Koawin est  ): 19.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  567 
       Octanol/air (Koa) model:  8.71E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.9451 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.856 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.824E+004
      Log Koc:  4.992 

 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 = 0.882 (BCF = 7.614)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+015  hours   (8.913E+013 days)
    Half-Life from Model Lake : 2.334E+016  hours   (9.724E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       9.3e-008        0.995        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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