ChemSpider 2D Image | (2E)-1-(1-Azepanyl)-2,3-diphenyl-2-propen-1-one | C21H23NO

(2E)-1-(1-Azepanyl)-2,3-diphenyl-2-propen-1-one

  • Molecular FormulaC21H23NO
  • Average mass305.413 Da
  • Monoisotopic mass305.177979 Da
  • ChemSpider ID1093759

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(1-Azepanyl)-2,3-diphenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(1-Azepanyl)-2,3-diphenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(1-Azépanyl)-2,3-diphényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(hexahydro-1H-azepin-1-yl)-2,3-diphenyl-, (2E)- [ACD/Index Name]
(2E)-1-(azepan-1-yl)-2,3-diphenylprop-2-en-1-one
(2E)-1-azaperhydroepinyl-2,3-diphenylprop-2-en-1-one
(E)-1-(1-azepanyl)-2,3-diphenyl-2-propen-1-one
(E)-1-(azepan-1-yl)-2,3-diphenylprop-2-en-1-one
1-(2,3-diphenylacryloyl)azepane
1-[(2E)-2,3-diphenylprop-2-enoyl]azepane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01129203 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 492.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 229.5±17.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1413.05
    ACD/KOC (pH 5.5): 6258.65
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1413.05
    ACD/KOC (pH 7.4): 6258.65
    Polar Surface Area: 20 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 277.5±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-008  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  0.489
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.531E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -8.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0685
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1369
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0433
 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):  0.000118 Pa (8.82E-007 mm Hg)
  Log Koa (Koawin est  ): 13.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  9.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1538 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.938E+005
      Log Koc:  5.595 

 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 = 3.238 (BCF = 1732)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+007  hours   (5.459E+005 days)
    Half-Life from Model Lake : 1.429E+008  hours   (5.955E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000954        0.858        1000       
   Water     7.69            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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