Found 84 results

Search term: MF = 'C_{29}H_{20}N_{2}O_{3}'
ChemSpider 2D Image | 1-Phenyl-3-[4'-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-biphenylyl]-1,3-propanedione | C29H20N2O3

1-Phenyl-3-[4'-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-biphenylyl]-1,3-propanedione

  • Molecular FormulaC29H20N2O3
  • Average mass444.481 Da
  • Monoisotopic mass444.147400 Da
  • ChemSpider ID10009416

More details:

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

1,3-Propanedione, 1-phenyl-3-[4'-(5-phenyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-yl]- [ACD/Index Name]
1-Phenyl-3-[4'-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-biphenylyl]-1,3-propandion [German] [ACD/IUPAC Name]
1-Phenyl-3-[4'-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-biphenylyl]-1,3-propanedione [ACD/IUPAC Name]
1-Phényl-3-[4'-(5-phényl-1,3,4-oxadiazol-2-yl)-4-biphénylyl]-1,3-propanedione [French] [ACD/IUPAC Name]
1-phenyl-3-[4'-(5-phenyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-yl]-1,3-propanedione
1-PHENYL-3-[4-[4-(5-PHENYL-1,3,4-OXADIAZOL-2-YL)PHENYL]PHENYL]PROPANE-1,3-DIONE

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

AE-641/00160063 [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: 665.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 128.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28125.02
ACD/KOC (pH 5.5): 53227.69
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26328.46
ACD/KOC (pH 7.4): 49827.63
Polar Surface Area: 73 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 362.0±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.1426
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.121E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -13.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8058
   Biowin2 (Non-Linear Model)     :   0.3519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2160  (months      )
   Biowin4 (Primary Survey Model) :   3.1718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2031
 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):  2.21E-010 Pa (1.66E-012 mm Hg)
  Log Koa (Koawin est  ): 18.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  1.08E+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 =  15.1980 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.063E+006
      Log Koc:  6.027 

 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 = 2.115 (BCF = 130.3)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.931E+012  hours   (1.638E+011 days)
    Half-Life from Model Lake : 4.288E+013  hours   (1.787E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00147         16.9         1000       
   Water     7.04            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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