ChemSpider 2D Image | (2Z)-2-Methyl-3-phenylacrylic acid | C10H10O2

(2Z)-2-Methyl-3-phenylacrylic acid

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID4532370

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Methyl-3-phenylacrylic acid [ACD/IUPAC Name]
(2Z)-2-Methyl-3-phenylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-3-phenyl- [ACD/Index Name]
2-Propenoic acid, 2-methyl-3-phenyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-2-méthyl-3-phénylacrylique [French] [ACD/IUPAC Name]
(Z)-2-methyl-3-phenylprop-2-enoic acid
??-Methylcinnamic acid
1-((2R,4S,5S)-4-azido-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione
1199-77-5 [RN]
15250-29-0 [RN]
More...

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

NSC401113 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 288.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.7±3.0 kJ/mol
    Flash Point: 194.4±9.6 °C
    Index of Refraction: 1.597
    Molar Refractivity: 48.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 12.63
    ACD/KOC (pH 5.5): 129.78
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.10
    Polar Surface Area: 37 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 141.3±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) =  2.62
    Log Kow (Exper. database match) =  2.60
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000646  (Modified Grain method)
    MP  (exp database):  79-81 deg C
    VP  (exp database):  9.11E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00312 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  999.7
       log Kow used: 2.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  450.95 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 :   2.03E-008  atm-m3/mole
   Group Method:   1.28E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (exp database)
  Log Kaw used:  -6.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8711
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2274  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4585
   Biowin6 (MITI Non-Linear Model):   0.4077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6108
 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):  0.416 Pa (0.00312 mm Hg)
  Log Koa (Koawin est  ): 8.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-006 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00026 
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.00933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9042 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.901 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.84
      Log Koc:  1.902 

 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: 2.60 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.825E+004  hours   (2427 days)
    Half-Life from Model Lake : 6.356E+005  hours   (2.648E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0967          1.6          1000       
   Water     23.2            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.19            3.24e+003    0          
     Persistence Time: 543 hr

    Click to predict properties on the Chemicalize site


    Advertisement