ChemSpider 2D Image | CHEMBRDG-BB 5214111 | C15H20O2

CHEMBRDG-BB 5214111

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID2832747

More details:

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

1-(1-Hydroxycyclohexyl)-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(1-Hydroxycyclohexyl)-3-phenyl-1-propanone [ACD/IUPAC Name]
1-(1-Hydroxycyclohexyl)-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-(1-hydroxycyclohexyl)-3-phenylpropan-1-one
139719-68-9 [RN]
1-Propanone, 1-(1-hydroxycyclohexyl)-3-phenyl- [ACD/Index Name]
CHEMBRDG-BB 5214111
MFCD00560201 [MDL number]

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

CBDivE_012603 [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: 369.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 157.6±15.8 °C
    Index of Refraction: 1.555
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.37
    ACD/KOC (pH 5.5): 567.29
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.37
    ACD/KOC (pH 7.4): 567.29
    Polar Surface Area: 37 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 210.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-007  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  73.22
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -4.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.4774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3398
   Biowin6 (MITI Non-Linear Model):   0.2972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8449
 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):  0.000852 Pa (6.39E-006 mm Hg)
  Log Koa (Koawin est  ): 7.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  1.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6892 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.9
      Log Koc:  2.220 

 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 = 2.110 (BCF = 128.7)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      592.6  hours   (24.69 days)
    Half-Life from Model Lake :       6592  hours   (274.7 days)

 Removal In Wastewater Treatment:
    Total removal:              16.98  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.392           11.3         1000       
   Water     17.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.76            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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