ChemSpider 2D Image | 2-(3-(4-METHYLBENZOYL)PHENYL)PROPANOIC ACID | C17H16O3

2-(3-(4-METHYLBENZOYL)PHENYL)PROPANOIC ACID

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID501888

More details:

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

107257-20-5 [RN]
2-(3-(4-METHYLBENZOYL)PHENYL)PROPANOIC ACID
2-[3-(4-Methylbenzoyl)phenyl]propanoic acid [ACD/IUPAC Name]
2-[3-(4-Methylbenzoyl)phenyl]propansäure [German] [ACD/IUPAC Name]
Acide 2-[3-(4-méthylbenzoyl)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-3-(4-methylbenzoyl)- [ACD/Index Name]
(2RS)-2-[3-(4-Methylbenzoyl)phenyl]propanoic Acid
1346600-04-1 [RN]
3-(4'-Methyl)benzoyl-α-methylbenzeneacetic acid
a-Methyl-3-(4-methylbenzoyl)benzeneacetic acid
More...

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

UNII:V4267UCZ9S [DBID]
V4267UCZ9S [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: 458.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 245.3±21.9 °C
Index of Refraction: 1.585
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 16.58
ACD/KOC (pH 5.5): 110.78
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.86
Polar Surface Area: 54 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 228.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  43.33
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.595 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 :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8087
   Biowin2 (Non-Linear Model)     :   0.6325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3107
   Biowin6 (MITI Non-Linear Model):   0.1542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6652
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 12.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0575 E-12 cm3/molecule-sec
      Half-Life =     1.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.1
      Log Koc:  2.668 

 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: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.098E+007  hours   (1.708E+006 days)
    Half-Life from Model Lake : 4.471E+008  hours   (1.863E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000521        28.3         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.791           3.24e+003    0          
     Persistence Time: 786 hr

Click to predict properties on the Chemicalize site


Advertisement