ChemSpider 2D Image | 3-(1-Azepanyl)-1-(4-propoxyphenyl)-1-propanone | C18H27NO2

3-(1-Azepanyl)-1-(4-propoxyphenyl)-1-propanone

  • Molecular FormulaC18H27NO2
  • Average mass289.413 Da
  • Monoisotopic mass289.204193 Da
  • ChemSpider ID171326

More details:

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

16689-12-6 [RN]
1-Propanone, 3-(hexahydro-1H-azepin-1-yl)-1-(4-propoxyphenyl)- [ACD/Index Name]
3-(1-Azepanyl)-1-(4-propoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-(1-Azepanyl)-1-(4-propoxyphenyl)-1-propanone [ACD/IUPAC Name]
3-(1-Azépanyl)-1-(4-propoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
3-(Hexahydro-1H-azepin-1-yl)-1-(4-propoxyphenyl)-1-propanone
[16689-12-6] [RN]
3-(Azepan-1-yl)-1-(4-propoxyphenyl)propan-1-one
3-(Hexahydro-1H-azepin-1-yl)-1-(4-propoxyphenyl)propan-1-one
3-azaperhydroepinyl-1-(4-propoxyphenyl)propan-1-one
More...

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

BRN 0224069 [DBID]
TG-16 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 426.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 211.6±23.2 °C
    Index of Refraction: 1.515
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.08
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 13.48
    ACD/KOC (pH 7.4): 85.95
    Polar Surface Area: 30 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 285.8±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-005 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):  31.51
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-010  atm-m3/mole
   Group Method:   2.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5432
   Biowin2 (Non-Linear Model)     :   0.1782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2242  (months      )
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4286
   Biowin6 (MITI Non-Linear Model):   0.2940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5301
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8050 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6799
      Log Koc:  3.832 

 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 = 1.760 (BCF = 57.56)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.471E+005  hours   (1.446E+004 days)
    Half-Life from Model Lake : 3.786E+006  hours   (1.578E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0104          1.63         1000       
   Water     9.16            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  5.52            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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