ChemSpider 2D Image | (2E)-3-[4-(Allyloxy)phenyl]-1-[4-(pentyloxy)phenyl]-2-propen-1-one | C23H26O3

(2E)-3-[4-(Allyloxy)phenyl]-1-[4-(pentyloxy)phenyl]-2-propen-1-one

  • Molecular FormulaC23H26O3
  • Average mass350.451 Da
  • Monoisotopic mass350.188202 Da
  • ChemSpider ID4793224
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[4-(Allyloxy)phenyl]-1-[4-(pentyloxy)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[4-(Allyloxy)phenyl]-1-[4-(pentyloxy)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[4-(Allyloxy)phényl]-1-[4-(pentyloxy)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(pentyloxy)phenyl]-3-[4-(2-propen-1-yloxy)phenyl]-, (2E)- [ACD/Index Name]
(2E)-1-[4-(PENTYLOXY)PHENYL]-3-[4-(PROP-2-EN-1-YLOXY)PHENYL]PROP-2-EN-1-ONE

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

ZINC04932307 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 509.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 254.2±16.5 °C
Index of Refraction: 1.564
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24279.73
ACD/KOC (pH 5.5): 47922.88
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24279.73
ACD/KOC (pH 7.4): 47922.88
Polar Surface Area: 36 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 332.0±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    Subcooled liquid VP: 5.58E-007 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):  0.01342
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.910E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -6.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5219
   Biowin6 (MITI Non-Linear Model):   0.3010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5982
 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):  7.44E-005 Pa (5.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  7.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3153 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 107.9753 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.189 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.250000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.161E+004
      Log Koc:  4.855 

 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 = 3.565 (BCF = 3670)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+005  hours   (1.38E+004 days)
    Half-Life from Model Lake : 3.613E+006  hours   (1.505E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.0159          2.03         1000       
   Water     2.25            900          1000       
   Soil      36.4            1.8e+003     1000       
   Sediment  61.4            8.1e+003     0          
     Persistence Time: 3.33e+003 hr




                    

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