ChemSpider 2D Image | 2-(4-Ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.1~3,7~]decane | C18H24N4O4

2-(4-Ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane

  • Molecular FormulaC18H24N4O4
  • Average mass360.408 Da
  • Monoisotopic mass360.179749 Da
  • ChemSpider ID1179346

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

1,3-Diazatricyclo[3.3.1.13,7]decane, 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro- [ACD/Index Name]
2-(4-Ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan [German] [ACD/IUPAC Name]
2-(4-Ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane [ACD/IUPAC Name]
2-(4-Éthylphényl)-6,6-diméthyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]décane [French] [ACD/IUPAC Name]
2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazaadamantane
2-(4-Ethyl-phenyl)-6,6-dimethyl-5,7-dinitro-1,3-diaza-tricyclo[3.3.1.1*3,7*]decane
577787-53-2 [RN]
AC1LRDUF
AGN-PC-0K4Z9U
AKOS005483740
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000589145 [DBID]
SMR000219809 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.6±28.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 96.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 706.09
    ACD/KOC (pH 5.5): 3786.75
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 720.64
    ACD/KOC (pH 7.4): 3864.76
    Polar Surface Area: 98 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 268.2±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-016  (Modified Grain method)
    Subcooled liquid VP: 7.82E-014 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):  3.878e+004
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  821.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.342E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -20.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3322
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1797  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2214  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2916
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9432
 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):  1.04E-011 Pa (7.82E-014 mm Hg)
  Log Koa (Koawin est  ): 20.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+005 
       Octanol/air (Koa) model:  7.08E+007 
   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 = 198.9871 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.98E+005
      Log Koc:  5.600 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+019  hours   (1.066E+018 days)
    Half-Life from Model Lake : 2.791E+020  hours   (1.163E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.09e-009       1.29         1000       
   Water     53.5            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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