ChemSpider 2D Image | Ethanol, 2,2'-[(7-nitro-4-benzofurazanyl)imino]bis- | C10H12N4O5

Ethanol, 2,2'-[(7-nitro-4-benzofurazanyl)imino]bis-

  • Molecular FormulaC10H12N4O5
  • Average mass268.226 Da
  • Monoisotopic mass268.080780 Da
  • ChemSpider ID38885

More details:

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

2,2'-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)imino]diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-[(7-nitro-2,1,3-benzoxadiazol-4-yl)imino]bis- [ACD/Index Name]
Ethanol, 2,2'-[(7-nitro-4-benzofurazanyl)imino]bis-
2,2'-((7-Nitrobenzofurazan-4-yl)imino)diethanol
2-[(2-Hydroxy-ethyl)-(7-nitro-benzo[1,2,5]oxadiazol-4-yl)-amino]-ethanol
2-[2-hydroxyethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethanol
58131-51-4 [RN]
Ethanol, 2,2'-((7-nitrobenzofurazan-4-yl)imino)bis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01237285 [DBID]
BRN 5982015 [DBID]
NSC228144 [DBID]
ZINC04894757 [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: 534.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 277.0±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 38.87
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 38.87
Polar Surface Area: 128 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 88.8±3.0 dyne/cm
Molar Volume: 170.6±3.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-011  (Modified Grain method)
    Subcooled liquid VP: 2.52E-009 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):  622.5
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2181e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.772E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -12.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4270
   Biowin2 (Non-Linear Model)     :   0.0357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1781
   Biowin6 (MITI Non-Linear Model):   0.0110
 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):  3.36E-007 Pa (2.52E-009 mm Hg)
  Log Koa (Koawin est  ): 14.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1265 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = -0.018 (BCF = 0.9601)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.512E+011  hours   (1.464E+010 days)
    Half-Life from Model Lake : 3.832E+012  hours   (1.597E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.29e-005       6.4          1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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