ChemSpider 2D Image | 4H-Quinolizine | C9H9N

4H-Quinolizine

  • Molecular FormulaC9H9N
  • Average mass131.174 Da
  • Monoisotopic mass131.073502 Da
  • ChemSpider ID7827610

More details:

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

4H-Chinolizin [German] [ACD/IUPAC Name]
4H-Quinolizine [ACD/Index Name] [ACD/IUPAC Name]
4H-Quinolizine [French] [ACD/Index Name] [ACD/IUPAC Name]
192-79-0 [RN]
25002-56-6 [RN]
QUINOLIZINE

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

CHEBI:36618 [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: 292.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 119.4±19.5 °C
Index of Refraction: 1.637
Molar Refractivity: 42.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 66.13
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 66.19
Polar Surface Area: 3 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 119.6±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.301  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  416.7
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -2.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4798
   Biowin2 (Non-Linear Model)     :   0.2541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3001
   Biowin6 (MITI Non-Linear Model):   0.1591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8734
 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):  36.8 Pa (0.276 mm Hg)
  Log Koa (Koawin est  ): 5.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-008 
       Octanol/air (Koa) model:  7.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-006 
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  5.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.0062 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 4.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  779.1
      Log Koc:  2.892 

 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 = 1.409 (BCF = 25.64)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.59  hours
    Half-Life from Model Lake :      266.1  hours   (11.09 days)

 Removal In Wastewater Treatment:
    Total removal:               6.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.83  percent
    Total to Air:                2.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0741          1.07         1000       
   Water     19.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 879 hr

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