ChemSpider 2D Image | MFCD00088448 | C19H18O2

MFCD00088448

  • Molecular FormulaC19H18O2
  • Average mass278.345 Da
  • Monoisotopic mass278.130676 Da
  • ChemSpider ID194297

More details:

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

2,5-Dimethyl-3,4-diphenyl-4-hydroxy-2-cyclopenten-1-one
2,5-DIMETHYL-3,4-DIPHENYL-4-HYDROXY-2-CYCLOPENTENONE
2-Cyclopenten-1-one, 2,5-dimethyl-3,4-diphenyl-4-hydroxy-
2-Cyclopenten-1-one, 4-hydroxy-2,5-dimethyl-3,4-diphenyl- [ACD/Index Name]
4-Hydroxy-2,5-dimethyl-3,4-diphenyl-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
4-Hydroxy-2,5-dimethyl-3,4-diphenyl-2-cyclopenten-1-one [ACD/IUPAC Name]
4-Hydroxy-2,5-diméthyl-3,4-diphényl-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
4-Hydroxy-2,5-dimethyl-3,4-diphenyl-cyclopent-2-enone
5423-06-3 [RN]
MFCD00088448
More...

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

03.06.5423 [DBID]
NSC11511 [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: 381.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 162.8±20.5 °C
Index of Refraction: 1.610
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.82
ACD/KOC (pH 5.5): 4494.79
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.79
ACD/KOC (pH 7.4): 4494.65
Polar Surface Area: 37 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 238.3±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
    Subcooled liquid VP: 7.65E-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):  47.43
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.718E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -9.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.6173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5277
 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):  1.02E-005 Pa (7.65E-008 mm Hg)
  Log Koa (Koawin est  ): 13.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  4.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4739 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1614
      Log Koc:  3.208 

 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 = 2.048 (BCF = 111.8)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.969E+008  hours   (8.206E+006 days)
    Half-Life from Model Lake : 2.148E+009  hours   (8.952E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000507        1.08         1000       
   Water     11.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.989           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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