ChemSpider 2D Image | Ethyl 1-nitro-4-oxo-4H-quinolizine-3-carboxylate | C12H10N2O5

Ethyl 1-nitro-4-oxo-4H-quinolizine-3-carboxylate

  • Molecular FormulaC12H10N2O5
  • Average mass262.218 Da
  • Monoisotopic mass262.058960 Da
  • ChemSpider ID19320721

More details:

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

1556-30-5 [RN]
1-Nitro-4-oxo-4H-quinolizine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Quinolizine-3-carboxylic acid, 1-nitro-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 1-nitro-4-oxo-4H-quinolizine-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-nitro-4-oxo-4H-chinolizin-3-carboxylat [German] [ACD/IUPAC Name]
[1556-30-5] [RN]
ETHYL 1-NITRO-4-OXOQUINOLIZINE-3-CARBOXYLATE
MFCD09788597
N-BOC-4-(HYDROXYMETHYL)ISOINDOLINE

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 434.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.7±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 64.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.31
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 36.54
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 36.54
    Polar Surface Area: 92 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 61.3±5.0 dyne/cm
    Molar Volume: 181.1±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4E-006 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):  1155
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -11.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0070
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.2458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0189
 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):  0.000533 Pa (4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00563 
       Octanol/air (Koa) model:  0.871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7728 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.891000 E-17 cm3/molecule-sec
      Half-Life =     1.286 Days (at 7E11 mol/cm3)
      Half-Life =     30.869 Hrs
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  275
      Log Koc:  2.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+010  hours   (5.725E+008 days)
    Half-Life from Model Lake : 1.499E+011  hours   (6.246E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.13e-006       2.79         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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