ChemSpider 2D Image | 9-julolidinecarboxaldehyde | C13H15NO

9-julolidinecarboxaldehyde

  • Molecular FormulaC13H15NO
  • Average mass201.264 Da
  • Monoisotopic mass201.115356 Da
  • ChemSpider ID89141

More details:

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

1H,5H-Benzo(ij)quinolizine-9-carboxaldehyde, 2,3,6,7-tetrahydro-
1H,5H-Benzo[ij]quinolizine-9-carboxaldehyde, 2,3,6,7-tetrahydro- [ACD/Index Name]
2,3,6,7-Tetrahydro-1H,5H-benzo[ij]quinolizine-9-carboxaldehyde
2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]chinolin-9-carbaldehyd [German] [ACD/IUPAC Name]
2,3,6,7-Tétrahydro-1H,5H-pyrido[3,2,1-ij]quinoléine-9-carbaldéhyde [French] [ACD/IUPAC Name]
2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde [ACD/IUPAC Name]
2,3,6,7-Tetrahydro-1H,5H-pyrido-[3,2,1-ij]quinoline-9-carbaldehyde
33985-71-6 [RN]
9-julolidinecarboxaldehyde
[33985-71-6] [RN]
More...

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

BRN 0178538 [DBID]
NSC 159999 [DBID]
NSC159999 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 404.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 173.5±17.8 °C
Index of Refraction: 1.615
Molar Refractivity: 59.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.03
ACD/KOC (pH 5.5): 1255.39
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.68
ACD/KOC (pH 7.4): 1260.84
Polar Surface Area: 20 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 170.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000118  (Modified Grain method)
    Subcooled liquid VP: 0.000647 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):  27.59
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  462.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8404
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4239
   Biowin6 (MITI Non-Linear Model):   0.3909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0307
 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):  0.0863 Pa (0.000647 mm Hg)
  Log Koa (Koawin est  ): 9.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E-005 
       Octanol/air (Koa) model:  0.000371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00125 
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  0.0288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3744 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.3
      Log Koc:  2.323 

 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 = 2.180 (BCF = 151.2)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9324  hours   (388.5 days)
    Half-Life from Model Lake : 1.018E+005  hours   (4243 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.152           4.81         1000       
   Water     16.1            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  2.06            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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