ChemSpider 2D Image | 2,2'-[(7-Nitro-3-oxido-2,1,3-benzoxadiazol-4-yl)imino]diethanol | C10H12N4O6

2,2'-[(7-Nitro-3-oxido-2,1,3-benzoxadiazol-4-yl)imino]diethanol

  • Molecular FormulaC10H12N4O6
  • Average mass284.225 Da
  • Monoisotopic mass284.075684 Da
  • ChemSpider ID277369

More details:

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

2,2'-[(7-Nitro-3-oxido-2,1,3-benzoxadiazol-4-yl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(7-Nitro-3-oxido-2,1,3-benzoxadiazol-4-yl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(7-Nitro-3-oxydo-2,1,3-benzoxadiazol-4-yl)imino]diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-[(7-nitro-3-oxido-2,1,3-benzoxadiazol-4-yl)imino]bis- [ACD/Index Name]
2-[2-hydroxyethyl-(7-nitro-3-oxido-benzofurazan-3-ium-4-yl)amino]ethanol
58131-55-8 [RN]
Ethanol, 2,2'-((7-nitro-4-benzofurazanyl)imino)bis-, oxide
WLN: T56 BNONJ FNW IN2Q2Q XO

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

NSC228109 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 579.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.3±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.64
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.65
Polar Surface Area: 141 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 81.4±7.0 dyne/cm
Molar Volume: 166.6±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-012  (Modified Grain method)
    Subcooled liquid VP: 2.2E-010 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):  1280
       log Kow used: 1.25 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.210E-016 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)         :   0.4189
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1275
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2742
 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):  2.93E-008 Pa (2.2E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2665 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.387 (BCF = 0.4098)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.204E+012  hours   (5.018E+010 days)
    Half-Life from Model Lake : 1.314E+013  hours   (5.475E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.47e-005       6.37         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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