ChemSpider 2D Image | 3-Oxo-3,4-dihydro-1H-pyrido[2,1-c][1,4]oxazin-5-ium | C8H8NO2

3-Oxo-3,4-dihydro-1H-pyrido[2,1-c][1,4]oxazin-5-ium

  • Molecular FormulaC8H8NO2
  • Average mass150.154 Da
  • Monoisotopic mass150.054962 Da
  • ChemSpider ID1363304

  • Charge - Charge

More details:

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

1H-Pyrido[2,1-c][1,4]oxazinium, 3,4-dihydro-3-oxo- [ACD/Index Name]
3-Oxo-3,4-dihydro-1H-pyrido[2,1-c][1,4]oxazin-5-ium [ACD/IUPAC Name]
3-Oxo-3,4-dihydro-1H-pyrido[2,1-c][1,4]oxazin-5-ium [German] [ACD/IUPAC Name]
3-Oxo-3,4-dihydro-1H-pyrido[2,1-c][1,4]oxazin-5-ium [French] [ACD/IUPAC Name]
3-oxo-1H,3H,4H-pyrido[2,1-c][1,4]oxazin-5-ium

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

AQ-405/42300539 [DBID]
ZINC02029233 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -4.86
ACD/LogD (pH 5.5): -3.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    Subcooled liquid VP: 0.00262 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):  1.171e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4097e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.210E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8502
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0076  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6061
   Biowin6 (MITI Non-Linear Model):   0.7737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4989
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.349 Pa (0.00262 mm Hg)
  Log Koa (Koawin est  ): 5.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-006 
       Octanol/air (Koa) model:  2.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00031 
       Mackay model           :  0.000687 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7033 E-12 cm3/molecule-sec
      Half-Life =     3.957 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.1
      Log Koc:  2.165 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5478  hours   (228.2 days)
    Half-Life from Model Lake : 5.986E+004  hours   (2494 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            95           1000       
   Water     41.4            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 474 hr

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