ChemSpider 2D Image | 7-nitro-1,3,5-triazaadamantane | C7H12N4O2

7-nitro-1,3,5-triazaadamantane

  • Molecular FormulaC7H12N4O2
  • Average mass184.196 Da
  • Monoisotopic mass184.096024 Da
  • ChemSpider ID466505

More details:

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

1,3,5-Triazatricyclo[3.3.1.13,7]decane, 7-nitro- [ACD/Index Name]
7-nitro-1,3,5-triazaadamantane
7-Nitro-1,3,5-triazatricyclo[3.3.1.13,7]decan [German] [ACD/IUPAC Name]
7-Nitro-1,3,5-triazatricyclo[3.3.1.13,7]decane [ACD/IUPAC Name]
7-Nitro-1,3,5-triazatricyclo[3.3.1.13,7]décane [French] [ACD/IUPAC Name]
14612-28-3 [RN]
7-NItro-1,3,5-triazatricyclo[3.3.1.1(3,7)]decane
7-Nitro-1,3,5-triaza-tricyclo[3.3.1.1*3,7*]decane
AC1LBGX4
AGN-PC-0JSIEM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00381731 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 292.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 130.8±27.3 °C
Index of Refraction: 1.686
Molar Refractivity: 46.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 100.09
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 123.80
Polar Surface Area: 56 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 75.1±5.0 dyne/cm
Molar Volume: 120.9±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) =  -4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 7.63E-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):  1e+006
       log Kow used: -4.44 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.44  (KowWin est)
  Log Kaw used:  -15.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1403
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8134  (months      )
   Biowin4 (Primary Survey Model) :   2.5631  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0834
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8805
 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):  1.02E-006 Pa (7.63E-009 mm Hg)
  Log Koa (Koawin est  ): 11.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95 
       Octanol/air (Koa) model:  0.0282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.3971 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.338 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464.1
      Log Koc:  2.667 

 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: -4.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+014  hours   (4.295E+012 days)
    Half-Life from Model Lake : 1.124E+015  hours   (4.685E+013 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       1.33e-008       0.878        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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