ChemSpider 2D Image | 1,4-Diazepane-1,4-diylbis(bicyclo[2.2.1]hept-2-ylmethanone) | C21H32N2O2

1,4-Diazepane-1,4-diylbis(bicyclo[2.2.1]hept-2-ylmethanone)

  • Molecular FormulaC21H32N2O2
  • Average mass344.491 Da
  • Monoisotopic mass344.246368 Da
  • ChemSpider ID3588135

More details:

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

1,4-Diazepan-1,4-diylbis(bicyclo[2.2.1]hept-2-ylmethanon) [German] [ACD/IUPAC Name]
1,4-Diazepane-1,4-diylbis(bicyclo[2.2.1]hept-2-ylmethanone) [ACD/IUPAC Name]
1,4-Diazépane-1,4-diylbis(bicyclo[2.2.1]hept-2-ylméthanone) [French] [ACD/IUPAC Name]
Methanone, 1,1'-(tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)bis[1-bicyclo[2.2.1]hept-2-yl- [ACD/Index Name]
[4-(bicyclo[2.2.1]heptane-3-carbonyl)-1,4-diazepan-1-yl]-(3-bicyclo[2.2.1]heptanyl)methanone
[4-(BICYCLO[2.2.1]HEPTANE-6-CARBONYL)-1,4-DIAZEPAN-1-YL]-(6-BICYCLO[2.2.1]HEPTANYL)METHANONE
1,4-bis(bicyclo[2.2.1]hept-2-ylcarbonyl)-1,4-diazepane
bicyclo[2.2.1]hept-2-yl 4-(bicyclo[2.2.1]hept-2-ylcarbonyl)(1,4-diazaperhydroepinyl) ketone
MFCD02054748

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 549.3±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 245.7±20.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 137.81
    ACD/KOC (pH 5.5): 1182.77
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 137.81
    ACD/KOC (pH 7.4): 1182.78
    Polar Surface Area: 41 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 291.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-007 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):  8.587
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0038
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2716
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6231
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 12.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9156 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.639E+004
      Log Koc:  4.984 

 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 = 1.907 (BCF = 80.72)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+007  hours   (8.233E+005 days)
    Half-Life from Model Lake : 2.155E+008  hours   (8.981E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00309         3.38         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.667           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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