ChemSpider 2D Image | (2E)-1-(1-Hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one | C18H24O5

(2E)-1-(1-Hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one

  • Molecular FormulaC18H24O5
  • Average mass320.380 Da
  • Monoisotopic mass320.162384 Da
  • ChemSpider ID1239149

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(1-Hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(1-Hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(1-Hydroxycyclohexyl)-3-(3,4,5-triméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(1-hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-1-(1-hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
(2E)-1-(hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
1-(1-hydroxycyclohexyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
1-(1-Hydroxy-cyclohexyl)-3-(3,4,5-trimethoxy-phenyl)-propenone

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

A3548/0150405 [DBID]
ZINC01424389 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 175.7±22.2 °C
Index of Refraction: 1.565
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.40
ACD/KOC (pH 5.5): 491.42
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.40
ACD/KOC (pH 7.4): 491.42
Polar Surface Area: 65 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 274.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
    Subcooled liquid VP: 4.31E-008 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):  52.22
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4587 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 :   6.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -8.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8136
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0822  (months      )
   Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6587
   Biowin6 (MITI Non-Linear Model):   0.5038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5327
 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):  5.75E-006 Pa (4.31E-008 mm Hg)
  Log Koa (Koawin est  ): 11.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.4567 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.2967 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.682 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.919 Min (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 =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.1
      Log Koc:  2.438 

 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 = 1.790 (BCF = 61.63)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+007  hours   (6.356E+005 days)
    Half-Life from Model Lake : 1.664E+008  hours   (6.934E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00639         0.953        1000       
   Water     11              1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.482           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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