ChemSpider 2D Image | paraxazone | C10H10N2O3

paraxazone

  • Molecular FormulaC10H10N2O3
  • Average mass206.198 Da
  • Monoisotopic mass206.069138 Da
  • ChemSpider ID2310126

More details:






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

2-(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamid [German] [ACD/IUPAC Name]
2-(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide [ACD/IUPAC Name]
2-(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acétamide [French] [ACD/IUPAC Name]
2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-acetamide
26513-79-1 [RN]
2H6ON8WA7L
4571
4H-1,4-Benzoxazine-4-acetamide, 2,3-dihydro-3-oxo- [ACD/Index Name]
paraxazona [Spanish] [INN]
paraxazone [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.9±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.14
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.14
Polar Surface Area: 73 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 153.2±3.0 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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  1.147e+004
       log Kow used: -0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.184e+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 :   8.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -8.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2016
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5769  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6492
   Biowin6 (MITI Non-Linear Model):   0.6929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5974
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 7.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  9.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.000732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3943 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.85
      Log Koc:  1.275 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.95E+006  hours   (4.146E+005 days)
    Half-Life from Model Lake : 1.085E+008  hours   (4.523E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00182         12.6         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr




                    

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