3-(4-METHYLBENZOYL)ACRYLIC ACID

Molecular FormulaC₁₁H₁₀O₃
Average mass190.195 Da
Monoisotopic mass190.062988 Da
ChemSpider ID602123

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

(2E)-4-(4-Methylphenyl)-4-oxo-2-butenoic acid [ACD/IUPAC Name]

(2E)-4-(4-Methylphenyl)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]

(2E)-4-(4-methylphenyl)-4-oxobut-2-enoic acid

20972-36-5 [RN]

2-Butenoic acid, 4-(4-methylphenyl)-4-oxo-, (2E)- [ACD/Index Name]

3-(4-Methyl benzoyl)acrylic acid

3-(4-METHYLBENZOYL)ACRYLIC ACID

4-(4-methylphenyl)-4-oxobut-2-enoic acid

Acide (2E)-4-(4-méthylphényl)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]

(E)-4-(4-methylphenyl)-4-oxo-2-butenoic acid

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

MFCD00075338 [DBID]

346012_ALDRICH [DBID]

A1033/0048400 [DBID]

MLS000586683 [DBID]

SMR000208062 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

Miscellaneous

Safety:

Gas Chromatography
- Retention Index (Kovats):
  
  1705 (estimated with error: 89) NIST Spectra mainlib_341035

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.2±0.1 g/cm³
Boiling Point:	361.8±42.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization:	64.1±3.0 kJ/mol
Flash Point:	186.8±24.4 °C
Index of Refraction:	1.570
Molar Refractivity:	52.0±0.3 cm³
#H bond acceptors:	3
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.05
ACD/LogD (pH 5.5):	-0.50
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.17
ACD/LogD (pH 7.4):	-1.85
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	54 Å²
Polarizability:	20.6±0.5 10^-24cm³
Surface Tension:	48.7±3.0 dyne/cm
Molar Volume:	158.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  3890
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3308.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7912
   Biowin2 (Non-Linear Model)     :   0.7456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0461  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8681  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.4620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2696
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 10.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.503 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2052 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  13.1362 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   10.516 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    9.771 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.48
      Log Koc:  1.130 

 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: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.024E+007  hours   (1.26E+006 days)
    Half-Life from Model Lake : 3.299E+008  hours   (1.375E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000537        19.7         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 681 hr

Click to predict properties on the Chemicalize site

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3-(4-METHYLBENZOYL)ACRYLIC ACID

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Retention Index (Kovats):

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