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ChemSpider 2D Image | Cinnamic acid | C9H8O2

Cinnamic acid

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID392447
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(2E)-3-Phenylacrylic acid [ACD/IUPAC Name]
(2E)-3-Phenylacrylsäure [German] [ACD/IUPAC Name]
(E)-3-Phenylprop-2-enoic acid [ACD/IUPAC Name]
205-398-1 [EINECS]
2-Propenoic acid, 3-phenyl-, (2E)- [ACD/Index Name]
4-09-00-02002 (Beilstein Handbook Reference) [Beilstein]
621-82-9 [RN]
Acide (2E)-3-phénylacrylique [French] [ACD/IUPAC Name]
Cinnamic acid [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2288 [DBID]
MFCD00004369 [DBID] [MDL number]
U14A832J8D [DBID]
133760_ALDRICH [DBID]
96340_FLUKA [DBID]
AI3-00891 [DBID]
AI3-23709 [DBID]
AIDS017619 [DBID]
AIDS-017619 [DBID]
bmse000124 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 265.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 189.5±9.6 °C
Index of Refraction: 1.616
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 28.16
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 125.0±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) =  2.07
    Log Kow (Exper. database match) =  2.13
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000161  (Modified Grain method)
    MP  (exp database):  133 deg C
    BP  (exp database):  300 deg C
    VP  (exp database):  5.00E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000585 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):  2911
       log Kow used: 2.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  546 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  570 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  863.21 mg/L
    Wat Sol (Exper. database match) =  546.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  570.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
   Exper Database: 1.71E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (exp database)
  Log Kaw used:  -6.155  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8778
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2584  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0244  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5060
   Biowin6 (MITI Non-Linear Model):   0.5102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6168
 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):  0.078 Pa (0.000585 mm Hg)
  Log Koa (Koawin est  ): 8.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  4.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.00377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0932 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.7532 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.810 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.185 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.29
      Log Koc:  1.684 

 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: 2.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.71E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.168E+004  hours   (1737 days)
    Half-Life from Model Lake : 4.548E+005  hours   (1.895E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.368           8.05         1000       
   Water     24.4            208          1000       
   Soil      75.1            416          1000       
   Sediment  0.0896          1.87e+003    0          
     Persistence Time: 376 hr




                    

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