ChemSpider 2D Image | (2E)-3-[2-(1-Azepanyl)-1H-inden-3-yl]-1-(4-methylphenyl)-2-propen-1-one | C25H27NO

(2E)-3-[2-(1-Azepanyl)-1H-inden-3-yl]-1-(4-methylphenyl)-2-propen-1-one

  • Molecular FormulaC25H27NO
  • Average mass357.488 Da
  • Monoisotopic mass357.209259 Da
  • ChemSpider ID4647854
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[2-(1-Azepanyl)-1H-inden-3-yl]-1-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[2-(1-Azepanyl)-1H-inden-3-yl]-1-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[2-(1-Azépanyl)-1H-indén-3-yl]-1-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[2-(hexahydro-1H-azepin-1-yl)-1H-inden-3-yl]-1-(4-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(2-azaperhydroepinylinden-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
(2E)-3-[2-(AZEPAN-1-YL)-1H-INDEN-3-YL]-1-(4-METHYLPHENYL)PROP-2-EN-1-ONE
(2E)-3-[2-(AZEPAN-1-YL)-3H-INDEN-1-YL]-1-(4-METHYLPHENYL)PROP-2-EN-1-ONE
3-(2-azepan-1-yl-1H-inden-3-yl)-1-(4-methylphenyl)prop-2-en-1-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 202.2±19.5 °C
Index of Refraction: 1.653
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 2987.24
ACD/KOC (pH 5.5): 6476.96
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16395.66
ACD/KOC (pH 7.4): 35549.24
Polar Surface Area: 20 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 308.3±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.1373
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66825 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.310E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -7.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4883
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   2.8847  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1363
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7548
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 14.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  86.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.5494 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.078E+006
      Log Koc:  6.033 

 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 = 3.525 (BCF = 3347)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.209E+006  hours   (1.754E+005 days)
    Half-Life from Model Lake : 4.592E+007  hours   (1.913E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.00242         0.344        1000       
   Water     1.75            1.44e+003    1000       
   Soil      36.3            2.88e+003    1000       
   Sediment  61.9            1.3e+004     0          
     Persistence Time: 4.81e+003 hr




                    

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