ChemSpider 2D Image | 5-Butyl-2-(4-isopropylphenyl)-7-methyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one | C22H32N2O

5-Butyl-2-(4-isopropylphenyl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

  • Molecular FormulaC22H32N2O
  • Average mass340.502 Da
  • Monoisotopic mass340.251465 Da
  • ChemSpider ID1389299

More details:

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

1,3-Diazatricyclo[3.3.1.13,7]decan-6-one, 5-butyl-7-methyl-2-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
5-Butyl-2-(4-isopropylphenyl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-on [German] [ACD/IUPAC Name]
5-Butyl-2-(4-isopropylphenyl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one [ACD/IUPAC Name]
5-Butyl-2-(4-isopropylphényl)-7-méthyl-1,3-diazatricyclo[3.3.1.13,7]décan-6-one [French] [ACD/IUPAC Name]
5-butyl-2-(4-isopropylphenyl)-7-methyl-1,3-diazaadamantan-6-one
5-butyl-7-methyl-2-[4-(propan-2-yl)phenyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
956382-89-1 [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: 451.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 174.8±21.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 102.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.49
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1706.33
    ACD/KOC (pH 5.5): 6134.37
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2917.74
    ACD/KOC (pH 7.4): 10489.44
    Polar Surface Area: 24 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 46.5±5.0 dyne/cm
    Molar Volume: 306.7±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.74E-006 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):  13.63
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -7.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0230
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6519  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0246
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8421
 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):  0.000365 Pa (2.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00821 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.8766 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.275 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.896E+004
      Log Koc:  4.949 

 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 = 2.657 (BCF = 453.4)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.804E+006  hours   (1.585E+005 days)
    Half-Life from Model Lake :  4.15E+007  hours   (1.729E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.000589        0.776        1000       
   Water     3.89            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.2             3.89e+004    0          
     Persistence Time: 7.95e+003 hr

    Click to predict properties on the Chemicalize site


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