ChemSpider 2D Image | 11-[4-(3,5-Dimethylphenyl)-3-methylbutanoyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one | C24H30N2O2

11-[4-(3,5-Dimethylphenyl)-3-methylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

  • Molecular FormulaC24H30N2O2
  • Average mass378.507 Da
  • Monoisotopic mass378.230713 Da
  • ChemSpider ID2974843

More details:






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

1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-[4-(3,5-dimethylphenyl)-3-methyl-1-oxobutyl]-1,2,3,4,5,6-hexahydro- [ACD/Index Name]
11-[4-(3,5-Dimethylphenyl)-3-methylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]
11-[4-(3,5-Dimethylphenyl)-3-methylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]
11-[4-(3,5-Diméthylphényl)-3-méthylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]
(1S)-3-(4-(3,5-dimethylphenyl)-3-methylbutanoyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
956814-94-1 [RN]
C24H30N2O2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 620.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 280.9±23.9 °C
Index of Refraction: 1.609
Molar Refractivity: 111.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.85
ACD/KOC (pH 5.5): 1779.53
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.85
ACD/KOC (pH 7.4): 1779.53
Polar Surface Area: 41 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 321.8±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-011  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  0.6102
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.636E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -9.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1517
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0297  (months      )
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0127
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2924
 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):  6.27E-007 Pa (4.7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79 
       Octanol/air (Koa) model:  39.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7648 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.181E+005
      Log Koc:  5.621 

 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 = 2.756 (BCF = 570.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.403E+008  hours   (1.001E+007 days)
    Half-Life from Model Lake : 2.622E+009  hours   (1.092E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00505         1.45         1000       
   Water     8.26            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  7.97            1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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