ChemSpider 2D Image | MFCD00797301 | C27H25NO4

MFCD00797301

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID2638661

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-dihydro-9,10-dimethoxy-8-(phenylmethyl)- [ACD/Index Name]
8-Benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isochinolino[3,2-a]isochinolin [German] [ACD/IUPAC Name]
8-benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline
8-Benzyl-9,10-diméthoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinoléino[3,2-a]isoquinoléine [French] [ACD/IUPAC Name]
8-Benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline [ACD/IUPAC Name]
MFCD00797301
8-BENZYL-9,10-DI-MEO-5,8-2H-6H-(1,3)DIOXOLO(4,5-G)ISOQUINO(3,2-A)ISOQUINOLINE
9,10-dimethoxy-8-benzyl-5,6,7,8-tetrahydro-2H-1,3-dioxoleno[4,5-g]isoquinolino [3,2-a]isoquinoline
9,10-dimethoxy-8-benzyl-5,6,7,8-tetrahydro-2H-1,3-dioxoleno[4,5-g]isoquinolino[3,2-a]isoquinoline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 177.8±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27351.95
ACD/KOC (pH 5.5): 52132.98
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27454.61
ACD/KOC (pH 7.4): 52328.65
Polar Surface Area: 40 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 321.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-011  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  22.08
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8496 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 :   6.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3345
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7856  (months      )
   Biowin4 (Primary Survey Model) :   2.8572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4305
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1062
 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):  1.18E-006 Pa (8.84E-009 mm Hg)
  Log Koa (Koawin est  ): 14.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  29.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 399.0858 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.297 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   111.779999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.763 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (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 = 1.980 (BCF = 95.5)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+009  hours   (8.171E+007 days)
    Half-Life from Model Lake : 2.139E+010  hours   (8.914E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000407        0.178        1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.789           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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