ChemSpider 2D Image | (8-Hydroxy-7-nitro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl nitrate | C9H8N2O8

(8-Hydroxy-7-nitro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl nitrate

  • Molecular FormulaC9H8N2O8
  • Average mass272.168 Da
  • Monoisotopic mass272.028076 Da
  • ChemSpider ID114996

More details:

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

(8-Hydroxy-7-nitro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl nitrate [ACD/IUPAC Name]
(8-Hydroxy-7-nitro-2,3-dihydro-1,4-benzodioxin-2-yl)methylnitrat [German] [ACD/IUPAC Name]
1,4-Benzodioxin-2-methanol, 2,3-dihydro-8-hydroxy-7-nitro-, α-nitrate [ACD/Index Name]
Nitrate de (8-hydroxy-7-nitro-2,3-dihydro-1,4-benzodioxin-2-yl)méthyle [French] [ACD/IUPAC Name]
107580-00-7 [RN]
1H-Benzodioxin-2-methanol, 2,3-dihydro-8-hydroxy-7-nitro-, α-nitrate
2,3-Dihydro-8-hydroxy-7-nitro-1H-benzodioxin-2-methanol α-nitrate
8-Hydroxy-2-nitromethyl-7-nitro-1,4-benzodioxane

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

E 4701 [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: 403.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 197.8±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.07
ACD/KOC (pH 5.5): 336.12
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 6.98
ACD/KOC (pH 7.4): 97.47
Polar Surface Area: 140 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 168.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  193.2
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -8.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.8850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2675
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8133
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 11.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2005 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  579
      Log Koc:  2.763 

 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 = 1.070 (BCF = 11.76)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+007  hours   (1.043E+006 days)
    Half-Life from Model Lake :  2.73E+008  hours   (1.137E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00051         5.11         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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