ChemSpider 2D Image | 2-(4-Isopropylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decane | C19H28N2

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

  • Molecular FormulaC19H28N2
  • Average mass284.439 Da
  • Monoisotopic mass284.225250 Da
  • ChemSpider ID793485

More details:

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

1,3-Diazatricyclo[3.3.1.13,7]decane, 5,7-dimethyl-2-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
2-(4-Isopropylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan [German] [ACD/IUPAC Name]
2-(4-Isopropylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decane [ACD/IUPAC Name]
2-(4-Isopropylphényl)-5,7-diméthyl-1,3-diazatricyclo[3.3.1.13,7]décane [French] [ACD/IUPAC Name]
2-(4-isopropylphenyl)-5,7-dimethyl-1,3-diazaadamantane
889809-05-6 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 355.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 153.4±12.4 °C
    Index of Refraction: 1.593
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 26.55
    ACD/KOC (pH 5.5): 143.00
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 533.33
    ACD/KOC (pH 7.4): 2872.98
    Polar Surface Area: 6 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 44.7±5.0 dyne/cm
    Molar Volume: 261.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  143.9
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1116
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5619  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4859  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0549
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3304
 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):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 8.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  6.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.00533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.1156 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+005
      Log Koc:  5.129 

 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 = 2.031 (BCF = 107.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3107  hours   (129.5 days)
    Half-Life from Model Lake : 3.404E+004  hours   (1418 days)

 Removal In Wastewater Treatment:
    Total removal:              14.23  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0126          1.11         1000       
   Water     7.45            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.932           3.89e+004    0          
     Persistence Time: 4.15e+003 hr

    Click to predict properties on the Chemicalize site


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