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ChemSpider 2D Image | Pyrido(2,1,6-de)quinolizine | C12H9N

Pyrido(2,1,6-de)quinolizine

  • Molecular FormulaC12H9N
  • Average mass167.207 Da
  • Monoisotopic mass167.073502 Da
  • ChemSpider ID120117

More details:






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

Pyrido(2,1,6-de)quinolizine
Pyrido[2,1,6-de]chinolizin [German] [ACD/IUPAC Name]
Pyrido[2,1,6-de]quinolizine [ACD/Index Name] [ACD/IUPAC Name]
Pyrido[2,1,6-de]quinolizine [French] [ACD/IUPAC Name]
519-61-9 [RN]
AZALEUCINECYCL[3.3.3]AZINE
hydropyrido[2,1,6-de]quinolizine
MFCD28336593

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 210.0±18.1 °C
Index of Refraction: 1.723
Molar Refractivity: 54.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.60
ACD/KOC (pH 5.5): 188.08
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.71
ACD/KOC (pH 7.4): 190.03
Polar Surface Area: 3 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 136.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00412  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  37.32
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1152.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -2.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4627
   Biowin2 (Non-Linear Model)     :   0.1696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1856
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9005
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 6.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  7.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  5.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.0950 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.430000 E-17 cm3/molecule-sec
      Half-Life =     0.472 Days (at 7E11 mol/cm3)
      Half-Life =     11.319 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4788
      Log Koc:  3.680 

 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 = 2.212 (BCF = 163)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.61  hours
    Half-Life from Model Lake :      289.7  hours   (12.07 days)

 Removal In Wastewater Treatment:
    Total removal:              22.93  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.64  percent
    Total to Air:                2.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.052           0.931        1000       
   Water     15              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  2.1             8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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