ChemSpider 2D Image | 14-(3-Methoxyphenyl)-3,3-dimethyl-2,3,4,6,7,14-hexahydro-1H-[1,3]dioxolo[6,7]isoquinolino[2,1-a]quinolin-1-one | C27H27NO4

14-(3-Methoxyphenyl)-3,3-dimethyl-2,3,4,6,7,14-hexahydro-1H-[1,3]dioxolo[6,7]isoquinolino[2,1-a]quinolin-1-one

  • Molecular FormulaC27H27NO4
  • Average mass429.508 Da
  • Monoisotopic mass429.194000 Da
  • ChemSpider ID17471273

More details:






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

14-(3-Methoxyphenyl)-3,3-dimethyl-2,3,4,6,7,14-hexahydro-1H-[1,3]dioxolo[6,7]isochinolino[2,1-a]chinolin-1-on [German] [ACD/IUPAC Name]
14-(3-Méthoxyphényl)-3,3-diméthyl-2,3,4,6,7,14-hexahydro-1H-[1,3]dioxolo[6,7]isoquinoléino[2,1-a]quinoléin-1-one [French] [ACD/IUPAC Name]
14-(3-Methoxyphenyl)-3,3-dimethyl-2,3,4,6,7,14-hexahydro-1H-[1,3]dioxolo[6,7]isoquinolino[2,1-a]quinolin-1-one [ACD/IUPAC Name]
1H-[1,3]Benzodioxolo[5,6-a]benzo[f]quinolizin-1-one, 2,3,4,6,7,14-hexahydro-14-(3-methoxyphenyl)-3,3-dimethyl- [ACD/Index Name]
14-(3-methoxyphenyl)-3,3-dimethyl-2,3,4,6,7,14-hexahydro-1H-[1,3]dioxolo[4',5':6,7]isoquinolino[2,1-a]quinolin-1-one
903456-34-8 [RN]
C27H27NO4

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.3±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5564.90
ACD/KOC (pH 5.5): 16672.70
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5590.96
ACD/KOC (pH 7.4): 16750.81
Polar Surface Area: 48 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 326.1±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-011  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  0.09929
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -12.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1860
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4837  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0060
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4341
 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):  6.51E-007 Pa (4.88E-009 mm Hg)
  Log Koa (Koawin est  ): 17.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.6928 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   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    :  3.767E+004
      Log Koc:  4.576 

 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 = 3.176 (BCF = 1500)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+011  hours   (8.507E+009 days)
    Half-Life from Model Lake : 2.227E+012  hours   (9.281E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       2.32e-006       0.668        1000       
   Water     2.85            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  14.8            3.89e+004    0          
     Persistence Time: 9.55e+003 hr




                    

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