ChemSpider 2D Image | 3-Morpholinoquinoxalin-2-ol | C12H13N3O2

3-Morpholinoquinoxalin-2-ol

  • Molecular FormulaC12H13N3O2
  • Average mass231.251 Da
  • Monoisotopic mass231.100784 Da
  • ChemSpider ID1784597

More details:

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

2(1H)-Quinoxalinone, 3-(4-morpholinyl)- [ACD/Index Name]
2725-16-8 [RN]
3-(4-Morpholinyl)-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
3-(4-Morpholinyl)-2(1H)-quinoxalinone [ACD/IUPAC Name]
3-(4-Morpholinyl)-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
3-Morpholin-4-yl-quinoxalin-2-ol
3-Morpholinoquinoxalin-2-ol
2(1H)-quinoxalinone, 3-(4-morpholinyl)
2(1H)-Quinoxalinone,3-(4-morpholinyl)-
3-(MORPHOLIN-4-YL)-1H-QUINOXALIN-2-ONE
More...

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

A3860/0163958 [DBID]
MLS000569666 [DBID]
SMR000155070 [DBID]
ZINC03272877 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 62.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 55.11
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 54.94
Polar Surface Area: 54 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 164.3±7.0 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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  4054
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6743e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -11.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5002
   Biowin2 (Non-Linear Model)     :   0.2663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2640
   Biowin6 (MITI Non-Linear Model):   0.1251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8508
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.0578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4397 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.34
      Log Koc:  1.835 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.836E+010  hours   (1.181E+009 days)
    Half-Life from Model Lake : 3.093E+011  hours   (1.289E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.46e-007       1.66         1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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