ChemSpider 2D Image | (4,10,11,14-Tetramethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl)methanol | C23H27NO7

(4,10,11,14-Tetramethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl)methanol

  • Molecular FormulaC23H27NO7
  • Average mass429.463 Da
  • Monoisotopic mass429.178741 Da
  • ChemSpider ID2300866

More details:






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

(4,10,11,14-Tetramethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isochinolino[3,2-a]isochinolin-12-yl)methanol [German] [ACD/IUPAC Name]
(4,10,11,14-Tétraméthoxy-5,8,13,13a-tétrahydro-6H-[1,3]dioxolo[4,5-g]isoquinoléino[3,2-a]isoquinoléin-12-yl)méthanol [French] [ACD/IUPAC Name]
(4,10,11,14-Tetramethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-12-yl)methanol [ACD/IUPAC Name]
6H-1,3-Benzodioxolo[5,6-a]benzo[g]quinolizine-12-methanol, 5,8,13,13a-tetrahydro-4,10,11,14-tetramethoxy- [ACD/Index Name]
104683-31-0 [RN]
5,8,13,13a-Tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol
6H-Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine-12-methanol, 5,8,13,13a-tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy-
6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-12-methanol,5,8,13,13a-tetrahydro-4,10,11,14(or 5,10,11,14)-tetramethoxy- (9CI)
Methoxymecambridine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 566.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 112.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 48.11
ACD/KOC (pH 5.5): 431.25
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.16
ACD/KOC (pH 7.4): 1041.20
Polar Surface Area: 79 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 309.9±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  3.897e+004
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2375e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5744
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9295  (months      )
   Biowin4 (Primary Survey Model) :   3.1163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1785
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6497
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 859.4912 E-12 cm3/molecule-sec
      Half-Life =     0.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.960 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   859.937500 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.919 Min
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.084E+015  hours   (4.516E+013 days)
    Half-Life from Model Lake : 1.182E+016  hours   (4.927E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.41e-006       0.0289       1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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