ChemSpider 2D Image | (5E)-5-(Hydroxyimino)-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-one 3-oxide | C6H5N3O4

(5E)-5-(Hydroxyimino)-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-one 3-oxide

  • Molecular FormulaC6H5N3O4
  • Average mass183.122 Da
  • Monoisotopic mass183.028000 Da
  • ChemSpider ID4911623

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E) 3-Oxyde de 5-(hydroxyimino)-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5E)-5-(Hydroxyimino)-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-on-3-oxid [German] [ACD/IUPAC Name]
(5E)-5-(Hydroxyimino)-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-one 3-oxide [ACD/IUPAC Name]
2,1,3-Benzoxadiazole-4,5-dione, 6,7-dihydro-, 5-oxime, 3-oxide, (5E)- [ACD/Index Name]
3-hydroxy-5-(hydroxyimino)-6,7-dihydrobenzo[1,2-c]1,2,5-oxadiazol-4-one
3-Oxy-6,7-dihydro-benzo[1,2,5]oxadiazole-4,5-dione 5-oxime

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

A2089/0087845 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 459.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 231.7±31.5 °C
Index of Refraction: 1.810
Molar Refractivity: 39.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.65
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.59
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 99.3±7.0 dyne/cm
Molar Volume: 90.7±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  2.781e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7214
   Biowin2 (Non-Linear Model)     :   0.6267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2461
   Biowin6 (MITI Non-Linear Model):   0.1365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2024
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7692 E-12 cm3/molecule-sec
      Half-Life =     1.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.31
      Log Koc:  1.727 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.238E+008  hours   (3.016E+007 days)
    Half-Life from Model Lake : 7.896E+009  hours   (3.29E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19e-005       26.3         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

Click to predict properties on the Chemicalize site


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