ChemSpider 2D Image | 4-Methoxy-5-methyl-2-(5-nitro-2-furyl)-6H-1,3-oxazin-6-one | C10H8N2O6

4-Methoxy-5-methyl-2-(5-nitro-2-furyl)-6H-1,3-oxazin-6-one

  • Molecular FormulaC10H8N2O6
  • Average mass252.180 Da
  • Monoisotopic mass252.038239 Da
  • ChemSpider ID797576

More details:

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

4-Methoxy-5-methyl-2-(5-nitro-2-furyl)-6H-1,3-oxazin-6-on [German] [ACD/IUPAC Name]
4-Methoxy-5-methyl-2-(5-nitro-2-furyl)-6H-1,3-oxazin-6-one [ACD/IUPAC Name]
4-Méthoxy-5-méthyl-2-(5-nitro-2-furyl)-6H-1,3-oxazin-6-one [French] [ACD/IUPAC Name]
6H-1,3-Oxazin-6-one, 4-methoxy-5-methyl-2-(5-nitro-2-furanyl)- [ACD/Index Name]
371927-27-4 [RN]
4-methoxy-5-methyl-2-(5-nitro(2-furyl))-1,3-oxazin-6-one
4-methoxy-5-methyl-2-(5-nitrofuran-2-yl)-1,3-oxazin-6-one
4-methoxy-5-methyl-2-(5-nitrofuran-2-yl)-6H-1,3-oxazin-6-one
c10h8n2o6

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

ZINC00497372 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 390.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.2±30.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 56.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.32
    ACD/KOC (pH 5.5): 82.17
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.32
    ACD/KOC (pH 7.4): 82.17
    Polar Surface Area: 107 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 161.7±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-007  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  2150
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3173.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.831E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -6.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1493
   Biowin2 (Non-Linear Model)     :   0.0809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1368
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1866
 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):  0.00109 Pa (8.21E-006 mm Hg)
  Log Koa (Koawin est  ): 7.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  8.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0901 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.000691 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1471 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.32
      Log Koc:  1.951 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.384E+005  hours   (9933 days)
    Half-Life from Model Lake : 2.601E+006  hours   (1.084E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0458          2.7          1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 889 hr

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