ChemSpider 2D Image | (2Z)-2-(4-Biphenylylmethylene)-4-(3-chlorophenyl)-5-hydroxy-3(2H)-furanone | C23H15ClO3

(2Z)-2-(4-Biphenylylmethylene)-4-(3-chlorophenyl)-5-hydroxy-3(2H)-furanone

  • Molecular FormulaC23H15ClO3
  • Average mass374.816 Da
  • Monoisotopic mass374.070984 Da
  • ChemSpider ID9660461

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(4-Biphenylylmethylen)-4-(3-chlorphenyl)-5-hydroxy-3(2H)-furanon [German] [ACD/IUPAC Name]
(2Z)-2-(4-Biphenylylmethylene)-4-(3-chlorophenyl)-5-hydroxy-3(2H)-furanone [ACD/IUPAC Name]
(2Z)-2-(4-Biphénylylméthylène)-4-(3-chlorophényl)-5-hydroxy-3(2H)-furanone [French] [ACD/IUPAC Name]
3(2H)-Furanone, 2-([1,1'-biphenyl]-4-ylmethylene)-4-(3-chlorophenyl)-5-hydroxy-, (2Z)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 631.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 335.8±31.5 °C
Index of Refraction: 1.708
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 251.32
ACD/KOC (pH 5.5): 920.67
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 15.88
Polar Surface Area: 47 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 271.7±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-014  (Modified Grain method)
    Subcooled liquid VP: 4.16E-012 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):  0.05999
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015696 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 :   7.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -10.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3330
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0034
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1785
 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):  5.55E-010 Pa (4.16E-012 mm Hg)
  Log Koa (Koawin est  ): 16.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E+003 
       Octanol/air (Koa) model:  3.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9165 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 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
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1812
      Log Koc:  3.258 

 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 = 3.685 (BCF = 4838)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+009  hours   (5.971E+007 days)
    Half-Life from Model Lake : 1.563E+010  hours   (6.514E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0165          0.774        1000       
   Water     5.76            900          1000       
   Soil      42.1            1.8e+003     1000       
   Sediment  52.1            8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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