ChemSpider 2D Image | 1,5-Diethyl-3,7-bis(4-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one | C27H32N2O5

1,5-Diethyl-3,7-bis(4-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

  • Molecular FormulaC27H32N2O5
  • Average mass464.553 Da
  • Monoisotopic mass464.231110 Da
  • ChemSpider ID568511

More details:

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

1,5-Diethyl-3,7-bis(4-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-on [German] [ACD/IUPAC Name]
1,5-Diethyl-3,7-bis(4-methoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one [ACD/IUPAC Name]
1,5-Diethyl-3,7-bis-(4-methoxy-benzoyl)-3,7-diaza-bicyclo[3.3.1]nonan-9-one
1,5-Diéthyl-3,7-bis(4-méthoxybenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one [French] [ACD/IUPAC Name]
3,7-Diazabicyclo[3.3.1]nonan-9-one, 1,5-diethyl-3,7-bis(4-methoxybenzoyl)- [ACD/Index Name]
1,5-diethyl-3,7-bis[(4-methoxyphenyl)carbonyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
3,7-bis[(4-methoxyphenyl)carbonyl]-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
487038-77-7 [RN]

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

A3004/0126540 [DBID]
BAS 04917033 [DBID]
EU-0080539 [DBID]
MLS000031445 [DBID]
SMR000013055 [DBID]
TimTec1_006254 [DBID]
ZINC00785120 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 652.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.5±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 128.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.04
    ACD/KOC (pH 5.5): 1122.11
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.04
    ACD/KOC (pH 7.4): 1122.11
    Polar Surface Area: 76 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 386.0±3.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.22E-011 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):  3.847
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8495
   Biowin2 (Non-Linear Model)     :   0.9162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5012  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4719
   Biowin6 (MITI Non-Linear Model):   0.1199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5138
 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):  6.96E-009 Pa (5.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  431 
       Octanol/air (Koa) model:  8.13E+005 
   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 = 138.2234 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 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    :  7309
      Log Koc:  3.864 

 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 = 1.550 (BCF = 35.51)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+014  hours   (8.564E+012 days)
    Half-Life from Model Lake : 2.242E+015  hours   (9.342E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       4.11e-007       1.86         1000       
   Water     7.41            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.171           3.89e+004    0          
     Persistence Time: 6.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement