ChemSpider 2D Image | 2-(3-Methoxyphenyl)cyclohexanone | C13H16O2

2-(3-Methoxyphenyl)cyclohexanone

  • Molecular FormulaC13H16O2
  • Average mass204.265 Da
  • Monoisotopic mass204.115036 Da
  • ChemSpider ID77456

More details:

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

15547-89-4 [RN]
2-(3-Methoxyphenyl)cyclohexanon [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)cyclohexanone [ACD/IUPAC Name]
2-(3-Méthoxyphényl)cyclohexanone [French] [ACD/IUPAC Name]
239-602-5 [EINECS]
Cyclohexanone, 2-(3-methoxyphenyl)- [ACD/Index Name]
MFCD00001630 [MDL number]
(2S)-2-(3-methoxyphenyl)-1-cyclohexanone
'15547-89-4 [EINECS]
2- CYCLOHEXANONE
More...

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

371270_ALDRICH [DBID]
CCRIS 4693 [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: 332.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 147.8±21.4 °C
Index of Refraction: 1.529
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.52
ACD/KOC (pH 5.5): 429.98
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.52
ACD/KOC (pH 7.4): 429.98
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 191.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000231  (Modified Grain method)
    Subcooled liquid VP: 0.000871 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):  155.9
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.983E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -5.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.9228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5198
   Biowin6 (MITI Non-Linear Model):   0.6209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4005
 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):  0.116 Pa (0.000871 mm Hg)
  Log Koa (Koawin est  ): 7.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  1.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000932 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8723 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  415.8
      Log Koc:  2.619 

 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 = 1.488 (BCF = 30.74)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3431  hours   (143 days)
    Half-Life from Model Lake : 3.755E+004  hours   (1565 days)

 Removal In Wastewater Treatment:
    Total removal:               4.55  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           3.96         1000       
   Water     19.9            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.32            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement