ChemSpider 2D Image | 2-(3,4-DIMETHYLBENZOYL)BENZOIC ACID | C16H14O3

2-(3,4-DIMETHYLBENZOYL)BENZOIC ACID

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID269607

More details:

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

2-(3,4-Dimethylbenzoyl)benzoesäure [German] [ACD/IUPAC Name]
2-(3,4-DIMETHYLBENZOYL)BENZOIC ACID [ACD/IUPAC Name]
2-(3,4-dimethylbenzoyl)benzoic acid|2-(3,4-DIMETHYL-BENZOYL)-BENZOIC ACID
2159-42-4 [RN]
Acide 2-(3,4-diméthylbenzoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(3,4-dimethylbenzoyl)- [ACD/Index Name]
Benzoic acid,2-(3,4-dimethylbenzoyl)-
MFCD00121437 [MDL number]
[2159-42-4] [RN]
1-(3-methoxypyridin-2-yl)piperazine
More...

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

CCRIS 4693 [DBID]
Maybridge1_003024 [DBID]
NSC201577 [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: 468.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 251.3±23.8 °C
Index of Refraction: 1.599
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 6.71
ACD/KOC (pH 5.5): 35.79
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.20
Polar Surface Area: 54 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 212.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  13.23
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.916 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 :   4.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.755E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -8.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9195
   Biowin2 (Non-Linear Model)     :   0.9256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5908
   Biowin6 (MITI Non-Linear Model):   0.4796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7018
 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):  0.000613 Pa (4.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  0.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9652 E-12 cm3/molecule-sec
      Half-Life =     1.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258
      Log Koc:  2.412 

 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: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+007  hours   (8.173E+005 days)
    Half-Life from Model Lake :  2.14E+008  hours   (8.916E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000424        36.9         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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