ChemSpider 2D Image | 3-Ethyl-3-(3-hydroxyphenyl)-1-methyl-2-azepanone | C15H21NO2

3-Ethyl-3-(3-hydroxyphenyl)-1-methyl-2-azepanone

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID2073465

More details:

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

275-622-0 [EINECS]
2H-Azepin-2-one, 3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl- [ACD/Index Name]
3-Ethyl-3-(3-hydroxyphenyl)-1-methyl-2-azepanon [German] [ACD/IUPAC Name]
3-Ethyl-3-(3-hydroxyphenyl)-1-methyl-2-azepanone [ACD/IUPAC Name]
3-Éthyl-3-(3-hydroxyphényl)-1-méthyl-2-azépanone [French] [ACD/IUPAC Name]
3-Ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one
3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl-2H-azepin-2-one
71556-74-6 [RN]
2H-Azepin-2-one,3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl-
3-Ethyl-3-(2-hydroxyphenyl)-1-methyl-2-azepanone [ACD/IUPAC Name]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 429.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 213.7±28.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.77
    ACD/KOC (pH 5.5): 1056.93
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.24
    ACD/KOC (pH 7.4): 1052.22
    Polar Surface Area: 41 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 230.4±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 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):  268.1
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3299.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7718
   Biowin2 (Non-Linear Model)     :   0.7979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3968
   Biowin6 (MITI Non-Linear Model):   0.2796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9802
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  6.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9485 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.367E+004
      Log Koc:  4.136 

 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 = 1.590 (BCF = 38.94)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+009  hours   (4.662E+007 days)
    Half-Life from Model Lake : 1.221E+010  hours   (5.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       9.41e-006       2.45         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement