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ChemSpider 2D Image | MFCD02080739 | C20H16O3

MFCD02080739

  • Molecular FormulaC20H16O3
  • Average mass304.339 Da
  • Monoisotopic mass304.109955 Da
  • ChemSpider ID805688

More details:

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

[1,1'-biphenyl]-4-yl 4-methoxybenzoate|(1,1'-BIPHENYL)-4-YL 4-METHOXYBENZOATE
4-Biphenylyl 4-methoxybenzoate [ACD/IUPAC Name]
4-Biphenylyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 4-biphénylyle [French] [ACD/IUPAC Name]
55673-00-2 [RN]
Benzoic acid, 4-methoxy-, [1,1'-biphenyl]-4-yl ester [ACD/Index Name]
MFCD02080739
(1,1'-BIPHENYL)-4-YL 4-METHOXYBENZOATE
(1,1'-BIPHENYL)-4-YL-4-METHOXYBENZOATE
(4-Phenylphenyl) 4-methoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/13213507 [DBID]
ZINC00511836 [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: 472.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 203.5±21.4 °C
Index of Refraction: 1.596
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5578.66
ACD/KOC (pH 5.5): 16724.69
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5578.66
ACD/KOC (pH 7.4): 16724.69
Polar Surface Area: 36 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 262.1±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.51E-006 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):  0.7724
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.059E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -5.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0368
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4529
   Biowin6 (MITI Non-Linear Model):   0.2869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0840
 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):  0.000201 Pa (1.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.35 
       Mackay model           :  0.544 
       Octanol/air (Koa) model:  0.39 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3079 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.546E+004
      Log Koc:  4.658 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.161E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.279  days   
  Kb Half-Life at pH 7:     192.789  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.065 (BCF = 1162)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+004  hours   (730.1 days)
    Half-Life from Model Lake : 1.913E+005  hours   (7970 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.173           9.76         1000       
   Water     10.9            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  19.7            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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