ChemSpider 2D Image | 2-(4-Methoxybenzoyl)benzoic acid | C15H12O4

2-(4-Methoxybenzoyl)benzoic acid

  • Molecular FormulaC15H12O4
  • Average mass256.253 Da
  • Monoisotopic mass256.073547 Da
  • ChemSpider ID202142

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

2-(4-Methoxybenzoyl)benzoic acid [ACD/IUPAC Name]
(4-Methoxybenzoyl)benzoic acid
1151-15-1 [RN]
2-(4-Methoxybenzoyl)benzenecarboxylic acid
2-(4-Methoxybenzoyl)benzoesäure [German] [ACD/IUPAC Name]
92G674420E
Acide 2-(4-méthoxybenzoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(4-methoxybenzoyl)- [ACD/Index Name]
Benzoic acid, o-(p-anisoyl)-
o-(p-Anisoyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00278217 [DBID]
AIDS209090 [DBID]
AIDS-209090 [DBID]
BAS 01814386 [DBID]
Maybridge1_003288 [DBID]
NSC28925 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 477.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 183.5±18.1 °C
Index of Refraction: 1.598
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.00
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 204.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-007  (Modified Grain method)
    MP  (exp database):  146 deg C
    Subcooled liquid VP: 4.48E-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):  94.66
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.475E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -10.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9411
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7059
   Biowin6 (MITI Non-Linear Model):   0.6703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0448
 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):  0.000597 Pa (4.48E-006 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4374 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.57
      Log Koc:  1.836 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.057E+008  hours   (1.691E+007 days)
    Half-Life from Model Lake : 4.426E+009  hours   (1.844E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.1e-005        12           1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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