ChemSpider 2D Image | 1,3-BIS-NITROOXY-ADAMANTANE | C10H14N2O6

1,3-BIS-NITROOXY-ADAMANTANE

  • Molecular FormulaC10H14N2O6
  • Average mass258.228 Da
  • Monoisotopic mass258.085175 Da
  • ChemSpider ID3377234

More details:






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

1,3-BIS-NITROOXY-ADAMANTANE
Dinitrate de tricyclo[3.3.1.13,7]décane-1,3-diyle [French] [ACD/IUPAC Name]
MFCD00225675 [MDL number]
Tricyclo[3.3.1.13,7]decan-1,3-diyldinitrat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1,3-diol, dinitrate [ACD/Index Name]
Tricyclo[3.3.1.13,7]decane-1,3-diyl dinitrate [ACD/IUPAC Name]
(3-nitrooxy-1-adamantyl) nitrate
1,3-Adamantanediol dinitrate
53488-28-1 [RN]
adamantane-1,3-diyl dinitrate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 341.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 149.2±21.5 °C
Index of Refraction: 1.568
Molar Refractivity: 57.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.45
ACD/KOC (pH 5.5): 2601.28
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.45
ACD/KOC (pH 7.4): 2601.28
Polar Surface Area: 110 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 176.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000192  (Modified Grain method)
    Subcooled liquid VP: 0.000892 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):  14.46
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.512E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2567
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2043  (months      )
   Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4736
 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):  0.119 Pa (0.000892 mm Hg)
  Log Koa (Koawin est  ): 8.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-005 
       Octanol/air (Koa) model:  5.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00091 
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.00418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3096 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3851
      Log Koc:  3.586 

 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 = 2.156 (BCF = 143.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1604  hours   (66.85 days)
    Half-Life from Model Lake : 1.764E+004  hours   (734.9 days)

 Removal In Wastewater Treatment:
    Total removal:              18.78  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.446           24.9         1000       
   Water     13.2            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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