ChemSpider 2D Image | 4-[(E)-Diazenyl]-5-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-1(3H)-ol | C6H7N5O3

4-[(E)-Diazenyl]-5-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-1(3H)-ol

  • Molecular FormulaC6H7N5O3
  • Average mass197.152 Da
  • Monoisotopic mass197.054886 Da
  • ChemSpider ID528000

  • Double-bond stereo - Double-bond stereo

More details:

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

2,1,3-Benzoxadiazole, 4-[(E)-diazenyl]-1,3,6,7-tetrahydro-1-hydroxy-5-nitroso- [ACD/Index Name]
4-[(E)-Diazenyl]-5-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-1(3H)-ol [ACD/IUPAC Name]
4-[(E)-Diazenyl]-5-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-1(3H)-ol [German] [ACD/IUPAC Name]
4-[(E)-Diazényl]-5-nitroso-6,7-dihydro-2,1,3-benzoxadiazol-1(3H)-ol [French] [ACD/IUPAC Name]
(4E,5E)-6,7-Dihydro-2,1,3-benzoxadiazole-4,5-dione 4-hydrazone 5-oxime 1-oxide
4-Hydrazono-1-oxy-6,7-dihydro-4H-benzo[1,2,5]oxadiazol-5-one oxime
4-Hydrazono-5-hydroxyimino-4,5,6,7-tetrahydrobenzofuroxane

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

BAS 00147642 [DBID]
ZINC05003540 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 214.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.5±6.0 kJ/mol
Flash Point: 83.8±30.1 °C
Index of Refraction: 1.873
Molar Refractivity: 43.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.72
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 71.25
Polar Surface Area: 110 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 110.0±7.0 dyne/cm
Molar Volume: 94.9±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000312 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):  675.8
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81796 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]:  1.201E-008 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)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.6870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0896
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5943
 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):  0.0416 Pa (0.000312 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0026 
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0976 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  993.3
      Log Koc:  2.997 

 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 = 0.557 (BCF = 3.603)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.842E+004  hours   (2851 days)
    Half-Life from Model Lake : 7.466E+005  hours   (3.111E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0966          5.49         1000       
   Water     32.5            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement