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Search term: FDVCQFAKOKLXGE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,1,7,7-tetramethyl-9-formyljulolidine | C17H23NO

1,1,7,7-tetramethyl-9-formyljulolidine

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID11486472

More details:

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

1,1,7,7-Tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]chinolin-9-carbaldehyd [German] [ACD/IUPAC Name]
1,1,7,7-Tétraméthyl-2,3,6,7-tétrahydro-1H,5H-pyrido[3,2,1-ij]quinoléine-9-carbaldéhyde [French] [ACD/IUPAC Name]
1,1,7,7-Tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde [ACD/IUPAC Name]
1,1,7,7-tetramethyl-9-formyljulolidine
1H,5H-Benzo[ij]quinolizine-9-carboxaldehyde, 2,3,6,7-tetrahydro-1,1,7,7-tetramethyl- [ACD/Index Name]
216978-79-9 [RN]
MFCD07779119 [MDL number]
[216978-79-9] [RN]
1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinoline-9-carbaldehyde
1,1,7,7-Tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9- carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 375.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 133.9±17.3 °C
    Index of Refraction: 1.573
    Molar Refractivity: 77.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2297.14
    ACD/KOC (pH 5.5): 8846.74
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2310.97
    ACD/KOC (pH 7.4): 8900.02
    Polar Surface Area: 20 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 44.0±5.0 dyne/cm
    Molar Volume: 236.0±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000133 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):  0.4479
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8682 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.905E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -4.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3365
   Biowin2 (Non-Linear Model)     :   0.7037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9737  (months      )
   Biowin4 (Primary Survey Model) :   3.0782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5052
   Biowin6 (MITI Non-Linear Model):   0.2812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7739
 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):  0.0177 Pa (0.000133 mm Hg)
  Log Koa (Koawin est  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000169 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00607 
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6059 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1269
      Log Koc:  3.103 

 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 = 3.521 (BCF = 3320)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3393  hours   (141.4 days)
    Half-Life from Model Lake : 3.714E+004  hours   (1548 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0733          5.17         1000       
   Water     5.45            1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  45              1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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