ChemSpider 2D Image | (E)-N-(9,10-Dimethoxy-3,3-dimethyl-1-oxo-1,2,3,4,6,7,11b,12-octahydro-13H-isoquinolino[2,1-a]quinolin-13-ylidene)glycine | C23H28N2O5

(E)-N-(9,10-Dimethoxy-3,3-dimethyl-1-oxo-1,2,3,4,6,7,11b,12-octahydro-13H-isoquinolino[2,1-a]quinolin-13-ylidene)glycine

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID2972624

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(9,10-Dimethoxy-3,3-dimethyl-1-oxo-1,2,3,4,6,7,11b,12-octahydro-13H-isochinolino[2,1-a]chinolin-13-yliden)glycin [German] [ACD/IUPAC Name]
(E)-N-(9,10-Diméthoxy-3,3-diméthyl-1-oxo-1,2,3,4,6,7,11b,12-octahydro-13H-isoquinoléino[2,1-a]quinoléin-13-ylidène)glycine [French] [ACD/IUPAC Name]
(E)-N-(9,10-Dimethoxy-3,3-dimethyl-1-oxo-1,2,3,4,6,7,11b,12-octahydro-13H-isoquinolino[2,1-a]quinolin-13-ylidene)glycine [ACD/IUPAC Name]
Glycine, N-(1,2,3,4,6,7,11b,12-octahydro-9,10-dimethoxy-3,3-dimethyl-1-oxo-13H-dibenzo[a,f]quinolizin-13-ylidene)-, (E)- [ACD/Index Name]
(E)-2-((9,10-dimethoxy-3,3-dimethyl-1-oxo-3,4,6,7,11b,12-hexahydro-1H-isoquinolino[2,1-a]quinolin-13(2H)-ylidene)amino)acetic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 303.0±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 110.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.97
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.96
    Polar Surface Area: 88 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 310.8±7.0 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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-015  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  175.2
       log Kow used: -1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.450E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -14.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5600
   Biowin2 (Non-Linear Model)     :   0.1779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9717  (months      )
   Biowin4 (Primary Survey Model) :   3.2602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2381
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4740
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.6834 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  3427
      Log Koc:  3.535 

 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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+013  hours   (9.175E+011 days)
    Half-Life from Model Lake : 2.402E+014  hours   (1.001E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.75e-005       1.49         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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