Found 14 results

Search term: MF = 'C_{29}H_{20}O_{3}'
ChemSpider 2D Image | [2-(2-Hydroxyphenyl)-4,5-diphenyl-3-furyl](phenyl)methanone | C29H20O3

[2-(2-Hydroxyphenyl)-4,5-diphenyl-3-furyl](phenyl)methanone

  • Molecular FormulaC29H20O3
  • Average mass416.467 Da
  • Monoisotopic mass416.141235 Da
  • ChemSpider ID8915954

More details:

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

[2-(2-Hydroxyphenyl)-4,5-diphenyl-3-furyl](phenyl)methanon [German] [ACD/IUPAC Name]
[2-(2-Hydroxyphenyl)-4,5-diphenyl-3-furyl](phenyl)methanone [ACD/IUPAC Name]
[2-(2-Hydroxyphényl)-4,5-diphényl-3-furyl](phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-(2-hydroxyphenyl)-4,5-diphenyl-3-furanyl]phenyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 320.9±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42464.41
ACD/KOC (pH 5.5): 71492.88
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 40897.54
ACD/KOC (pH 7.4): 68854.92
Polar Surface Area: 50 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 344.6±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) =  7.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-015  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.00507
       log Kow used: 7.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005222 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.588E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.33  (KowWin est)
  Log Kaw used:  -11.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0562
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1888
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6337
 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):  3.03E-010 Pa (2.27E-012 mm Hg)
  Log Koa (Koawin est  ): 18.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+003 
       Octanol/air (Koa) model:  1.41E+006 
   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 = 112.1015 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.538E+007
      Log Koc:  7.743 

 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 = 3.520 (BCF = 3310)
       log Kow used: 7.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+010  hours   (5.453E+008 days)
    Half-Life from Model Lake : 1.428E+011  hours   (5.949E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0272          2.29         1000       
   Water     1.95            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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