ChemSpider 2D Image | (2E,5E)-2,5-Bis(4-hydroxybenzylidene)cyclopentanone | C19H16O3

(2E,5E)-2,5-Bis(4-hydroxybenzylidene)cyclopentanone

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID1362019

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5E)-2,5-Bis(4-hydroxybenzyliden)cyclopentanon [German] [ACD/IUPAC Name]
(2E,5E)-2,5-Bis(4-hydroxybenzylidene)cyclopentanone [ACD/IUPAC Name]
(2E,5E)-2,5-Bis(4-hydroxybenzylidène)cyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 2,5-bis[(4-hydroxyphenyl)methylene]-, (2E,5E)- [ACD/Index Name]
(2E,5E)-2,5-bis[(4-hydroxyphenyl)methylidene]cyclopentan-1-one
2,5-bis((E)-4-hydroxybenzylidene)cyclopentan-1-one
2,5-bis[(4-hydroxyphenyl)methylene]cyclopentan-1-one
27060-66-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452101/

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

AIDS144415 [DBID]
AIDS-144415 [DBID]
NSC666766 [DBID]
ZINC05955757 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 302.8±26.6 °C
Index of Refraction: 1.745
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 392.65
ACD/KOC (pH 5.5): 2502.43
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 385.62
ACD/KOC (pH 7.4): 2457.66
Polar Surface Area: 58 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 217.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-011  (Modified Grain method)
    Subcooled liquid VP: 6.15E-009 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):  18.23
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.364 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 :   3.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -13.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8468
   Biowin2 (Non-Linear Model)     :   0.5552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2062
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5449
 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):  8.2E-007 Pa (6.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  2.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2462 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+005
      Log Koc:  5.019 

 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 = 2.413 (BCF = 259)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.09E+012  hours   (1.287E+011 days)
    Half-Life from Model Lake : 3.371E+013  hours   (1.404E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       4.4e-007        0.675        1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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