ChemSpider 2D Image | (2E)-1-(1-Hydroxycyclohexyl)-3-(4-methylphenyl)-2-propen-1-one | C16H20O2

(2E)-1-(1-Hydroxycyclohexyl)-3-(4-methylphenyl)-2-propen-1-one

  • Molecular FormulaC16H20O2
  • Average mass244.329 Da
  • Monoisotopic mass244.146332 Da
  • ChemSpider ID1239147

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(1-Hydroxycyclohexyl)-3-(4-methylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(1-Hydroxycyclohexyl)-3-(4-methylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(1-Hydroxycyclohexyl)-3-(4-méthylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(1-hydroxycyclohexyl)-3-(4-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-1-(1-hydroxycyclohexyl)-3-(4-methylphenyl)prop-2-en-1-one
(2E)-1-(hydroxycyclohexyl)-3-(4-methylphenyl)prop-2-en-1-one
1-(1-hydroxycyclohexyl)-3-(4-methylphenyl)prop-2-en-1-one
1-(1-Hydroxy-cyclohexyl)-3-p-tolyl-propenone

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

A3548/0150404 [DBID]
ZINC01424387 [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: 414.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 177.0±18.0 °C
Index of Refraction: 1.594
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.80
ACD/KOC (pH 5.5): 1201.13
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.80
ACD/KOC (pH 7.4): 1201.12
Polar Surface Area: 37 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 218.3±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-007  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  18.57
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.328E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -4.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5088
   Biowin2 (Non-Linear Model)     :   0.1130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3559
   Biowin6 (MITI Non-Linear Model):   0.2196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3906
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 9.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  0.000305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.0239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0216 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.8616 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.692 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268.7
      Log Koc:  2.429 

 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 = 2.588 (BCF = 387)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2502  hours   (104.3 days)
    Half-Life from Model Lake : 2.743E+004  hours   (1143 days)

 Removal In Wastewater Treatment:
    Total removal:              43.66  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.12            3.26         1000       
   Water     15.8            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  6.97            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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