ChemSpider 2D Image | 8-Benzyl-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline | C28H31NO4

8-Benzyl-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline

  • Molecular FormulaC28H31NO4
  • Average mass445.550 Da
  • Monoisotopic mass445.225311 Da
  • ChemSpider ID2340064

More details:






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

6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-8-(phenylmethyl)-
6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-8-(phenylmethyl)- [ACD/Index Name]
8-Benzyl-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isochinolino[3,2-a]isochinolin [German] [ACD/IUPAC Name]
8-Benzyl-2,3,9,10-tétraméthoxy-5,8,13,13a-tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléine [French] [ACD/IUPAC Name]
8-Benzyl-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline [ACD/IUPAC Name]
114090-45-8 [RN]
5-BENZYL-3,4,10,11-TETRAMETHOXY-7,8,12B,13-TETRAHYDRO-5H-6-AZATETRAPHENE
8-Benzyl-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline
Benzyltetrahydropalmatine
BTHP
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 553.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 149.1±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 615.05
ACD/KOC (pH 5.5): 1721.38
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6266.23
ACD/KOC (pH 7.4): 17537.63
Polar Surface Area: 40 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 363.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-011  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  3.105
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49831 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 :   3.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.683E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1367
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6985  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3025
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7235
 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):  5.92E-007 Pa (4.44E-009 mm Hg)
  Log Koa (Koawin est  ): 14.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07 
       Octanol/air (Koa) model:  40 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 497.7849 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.471 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.012E+004
      Log Koc:  4.603 

 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 = 2.652 (BCF = 448.2)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.678E+008  hours   (1.533E+007 days)
    Half-Life from Model Lake : 4.013E+009  hours   (1.672E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000124        0.0131       1000       
   Water     5.86            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  6.17            3.89e+004    0          
     Persistence Time: 4.84e+003 hr




                    

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