ChemSpider 2D Image | 32 861 RP | C10H10N2O4

32 861 RP

  • Molecular FormulaC10H10N2O4
  • Average mass222.197 Da
  • Monoisotopic mass222.064056 Da
  • ChemSpider ID39518

More details:






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

1,3,4-Oxadiazol-2(3H)-one, 5-methoxy-3-(2-methoxyphenyl)- [ACD/Index Name]
15Z0OMV86O
32 861 RP
5-Methoxy-3-(2-methoxyphenyl)-1,3,4-oxadiazol-2(3H)-on [German] [ACD/IUPAC Name]
5-Methoxy-3-(2-methoxyphenyl)-1,3,4-oxadiazol-2(3H)-one [ACD/IUPAC Name]
5-Méthoxy-3-(2-méthoxyphényl)-1,3,4-oxadiazol-2(3H)-one [French] [ACD/IUPAC Name]
60589-06-2 [RN]
metoxadiazone
1,3,4-OXADIAZOL-2(3H)-ONE,5-(3,5-DIMETHOXYPHENYL)-
2-Methoxy-4-(o-methoxyphenyl)-δ(sup 2)-1,3,4-oxadiazolin-5-one
More...

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

BRN 1079854 [DBID]
BRN 4462072 [DBID]
S-21074 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 288.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 128.1±27.9 °C
Index of Refraction: 1.575
Molar Refractivity: 55.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 79.62
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.18
ACD/KOC (pH 7.4): 79.62
Polar Surface Area: 60 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 167.1±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) =  -0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.34E-005 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):  1655
       log Kow used: -0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1396.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.614E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7737
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2800
   Biowin6 (MITI Non-Linear Model):   0.1144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  0.00712 Pa (5.34E-005 mm Hg)
  Log Koa (Koawin est  ): 8.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  4.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  0.00383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9084 E-12 cm3/molecule-sec
      Half-Life =     0.829 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.94
      Log Koc:  1.039 

 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: -0.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.982E+006  hours   (2.909E+005 days)
    Half-Life from Model Lake : 7.617E+007  hours   (3.174E+006 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       0.00177         19.9         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr




                    

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