ChemSpider 2D Image | (2E,4E)-1-(5-Chloro-2-hydroxyphenyl)-5-phenyl-2,4-pentadien-1-one | C17H13ClO2

(2E,4E)-1-(5-Chloro-2-hydroxyphenyl)-5-phenyl-2,4-pentadien-1-one

  • Molecular FormulaC17H13ClO2
  • Average mass284.737 Da
  • Monoisotopic mass284.060394 Da
  • ChemSpider ID1417687
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-1-(5-Chlor-2-hydroxyphenyl)-5-phenyl-2,4-pentadien-1-on [German] [ACD/IUPAC Name]
(2E,4E)-1-(5-Chloro-2-hydroxyphenyl)-5-phenyl-2,4-pentadien-1-one [ACD/IUPAC Name]
(2E,4E)-1-(5-Chloro-2-hydroxyphényl)-5-phényl-2,4-pentadién-1-one [French] [ACD/IUPAC Name]
2,4-Pentadien-1-one, 1-(5-chloro-2-hydroxyphenyl)-5-phenyl-, (2E,4E)- [ACD/Index Name]
(2E,4E)-1-(5-chloro-2-hydroxyphenyl)-5-phenylpenta-2,4-dien-1-one
10.1016/j.ejmech.2012.11.006
386212-36-8 [RN]
6077-23-2 [RN]

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

AJ-091/40652509 [DBID]
BRN 1977711 [DBID]
ZINC02178994 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 239.7±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2221.62
ACD/KOC (pH 5.5): 8610.48
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 953.02
ACD/KOC (pH 7.4): 3693.69
Polar Surface Area: 37 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 226.8±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-008  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  1.496
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -5.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6803
   Biowin2 (Non-Linear Model)     :   0.3110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1437
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7167
 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):  0.000113 Pa (8.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.0495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5435 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.271E+004
      Log Koc:  4.515 

 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 = 2.592 (BCF = 390.7)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.479E+004  hours   (1450 days)
    Half-Life from Model Lake : 3.797E+005  hours   (1.582E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0381          1.7          1000       
   Water     8.01            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  39.7            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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