ChemSpider 2D Image | 8-Benzyl-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline | C27H27NO4

8-Benzyl-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline

  • Molecular FormulaC27H27NO4
  • Average mass429.508 Da
  • Monoisotopic mass429.194000 Da
  • ChemSpider ID285420

More details:

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

6H-1,3-Benzodioxolo[5,6-a]benzo[g]quinolizine, 5,8,13,13a-tetrahydro-9,10-dimethoxy-8-(phenylmethyl)- [ACD/Index Name]
8-Benzyl-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isochinolino[3,2-a]isochinolin [German] [ACD/IUPAC Name]
8-Benzyl-9,10-diméthoxy-5,8,13,13a-tétrahydro-6H-[1,3]dioxolo[4,5-g]isoquinoléino[3,2-a]isoquinoléine [French] [ACD/IUPAC Name]
8-Benzyl-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline [ACD/IUPAC Name]
14-benzyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
61065-16-5 [RN]
8-Benzylcanadine
9,10-dimethoxy-8-benzyl-5,6,7,8,13,13a-hexahydro-2H-1,3-dioxoleno[4,5-g]isoqui nolino[3,2-a]isoquinoline
9,10-dimethoxy-8-benzyl-5,6,7,8,13,13a-hexahydro-2H-1,3-dioxoleno[4,5-g]isoquinolino[3,2-a]isoquinoline
ST059294

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

NSC279529 [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: 545.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 151.2±27.3 °C
Index of Refraction: 1.667
Molar Refractivity: 122.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 999.28
ACD/KOC (pH 5.5): 2436.39
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10180.78
ACD/KOC (pH 7.4): 24822.25
Polar Surface Area: 40 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 328.9±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  18.14
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -10.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3354
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7811  (months      )
   Biowin4 (Primary Survey Model) :   2.8543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4327
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1196
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  25.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 442.6924 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.396 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2053.525146 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.804 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4786
      Log Koc:  3.680 

 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 = 2.046 (BCF = 111.1)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+009  hours   (5.759E+007 days)
    Half-Life from Model Lake : 1.508E+010  hours   (6.282E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000218        0.0131       1000       
   Water     12              1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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