ChemSpider 2D Image | 2-(1,5-Dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)ethanol | C10H15N3O5

2-(1,5-Dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)ethanol

  • Molecular FormulaC10H15N3O5
  • Average mass257.243 Da
  • Monoisotopic mass257.101166 Da
  • ChemSpider ID2152793

More details:






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

2-(1,5-Dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)ethanol [ACD/IUPAC Name]
2-(1,5-Dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)ethanol [German] [ACD/IUPAC Name]
2-(1,5-Dinitro-3-azabicyclo[3.3.1]non-6-én-3-yl)éthanol [French] [ACD/IUPAC Name]
3-Azabicyclo[3.3.1]non-6-ene-3-ethanol, 1,5-dinitro- [ACD/Index Name]
2-(1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)ethan-1-ol
2-(1,5-Dinitro-3-aza-bicyclo[3.3.1]non-6-en-3-yl)-ethanol
268216-95-1 [RN]
3-(2-hydroxyethyl)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene
TWAADFPRUHACJZ-UHFFFAOYSA-N

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

A1978/0083225 [DBID]
AG-205/12290018 [DBID]
EU-0085317 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 446.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 223.8±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 61.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 48.01
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.50
Polar Surface Area: 115 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 179.1±5.0 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):  542.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-014  (Modified Grain method)
    Subcooled liquid VP: 2.66E-012 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):  1e+006
       log Kow used: -2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2881e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.301E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.30  (KowWin est)
  Log Kaw used:  -22.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2102
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1094  (months      )
   Biowin4 (Primary Survey Model) :   3.0097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3362
   Biowin6 (MITI Non-Linear Model):   0.1358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7873
 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):  3.55E-010 Pa (2.66E-012 mm Hg)
  Log Koa (Koawin est  ): 20.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+003 
       Octanol/air (Koa) model:  1E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6926 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.347 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.6
      Log Koc:  2.463 

 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: -2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.126E+021  hours   (1.302E+020 days)
    Half-Life from Model Lake :  3.41E+022  hours   (1.421E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.8e-012        3.93         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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