ChemSpider 2D Image | trans-3-Benzoylacrylic acid | C10H8O3

trans-3-Benzoylacrylic acid

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID588862
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-Oxo-4-phenyl-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-oxo-4-phenyl-2-butenoic acid|4-OXO-4-PHENYL-BUT-2-ENOIC ACID
(2E)-4-Oxo-4-phenyl-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-oxo-4-phenylbut-2-enoic acid
2-Butenoic acid, 4-oxo-4-phenyl-, (2E)- [ACD/Index Name]
3-Benzoylacrylic Acid, Pract.
583-06-2 [RN]
Acide (2E)-4-oxo-4-phényl-2-buténoïque [French] [ACD/IUPAC Name]
trans-3-Benzoylacrylic acid
(2E)-4-oxo-4-phenylbut-2-enoic acid|2-butenoic acid, 4-oxo-4-phenyl-, (2E)-
More...

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

MFCD00014015 [DBID]
452475_ALDRICH [DBID]
AI3-26616 [DBID]
AIDS166521 [DBID]
AIDS-166521 [DBID]
NSC 143 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 333.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 170.0±22.2 °C
Index of Refraction: 1.578
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 142.2±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) =  1.20
    Log Kow (Exper. database match) =  1.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000409 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):  7043
       log Kow used: 1.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10273 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 :   2.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (exp database)
  Log Kaw used:  -9.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8713
   Biowin2 (Non-Linear Model)     :   0.9239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9618  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5404
   Biowin6 (MITI Non-Linear Model):   0.5164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2250
 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):  0.0545 Pa (0.000409 mm Hg)
  Log Koa (Koawin est  ): 10.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  0.00841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00198 
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  0.402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2065 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  10.1375 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.162 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.055 Days (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): 0.00318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.53 (expkow database)

 Volatilization from Water:
    Henry LC:  2.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.211E+007  hours   (1.338E+006 days)
    Half-Life from Model Lake : 3.503E+008  hours   (1.46E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000505        25.6         1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 655 hr




                    

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