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Search term: C10H10O3 (Found by molecular formula)

ChemSpider 2D Image | Methyl 4-hydroxycinnamate | C10H10O3

Methyl 4-hydroxycinnamate

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID4477835
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Hydroxyphényl)acrylate de méthyle [French] [ACD/IUPAC Name]
223-531-1 [EINECS]
2-Propenoic acid, 3- (4-hydroxyphenyl)-, methyl ester
2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester [ACD/Index Name]
2-Propenoic acid, 3-(4-hydroxyphenyl)-, methyl ester, (2E)- [ACD/Index Name]
3943-97-3 [RN]
Cinnamic acid, p-hydroxy-, methyl ester
Methyl (2E)-3-(4-hydroxyphenyl)acrylate [ACD/IUPAC Name]
methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Methyl 4-hydroxycinnamate
More...

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

bmse000605 [DBID]
CCRIS 4693 [DBID]
NSC 154578 [DBID]
ZINC00153731 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34378]
    • Safety:

      20/21/22 Novochemy [NC-34378]
      20/21/36/37/39 Novochemy [NC-34378]
      GHS07; GHS09 Novochemy [NC-34378]
      H332; H403 Novochemy [NC-34378]
      IRRITANT Matrix Scientific 047607
      Irritant SynQuest 2929-1-X3, 66069
      Irritant/Air Sensitive/Store under Argon SynQuest 2929-1-X3
      P332+P313; P305+P351+P338 Novochemy [NC-34378]
      R36/37/38 SynQuest 2929-1-X3
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2929-1-X3
      Warning Novochemy [NC-34378]
      Xn Novochemy [NC-34378]
    • Target Organs:

      Others TargetMol T2819
    • Bio Activity:

      Others TargetMol T2819
  • Gas Chromatography
    • Retention Index (Kovats):

      1488 (estimated with error: 89) NIST Spectra mainlib_352472, replib_51907, replib_187783
    • Retention Index (Normal Alkane):

      1673 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; Start time: 5 min; CAS no: 3943973; Active phase: Ultra 2; Carrier gas: Helium; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Byun, Y.; Shin, S., Analysis of compounds and activity of essential oil from Chrysanthemum zawadskii var. latilobum and C. indicum agaunst antibiotic-resistant pathogenic bacteria, Nat. Prod. Sci., 14(2), 2008, 138-142.) NIST Spectra nist ri
    • Retention Index (Linear):

      1698 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 3943973; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      1688 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 3943973; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 132.8±13.7 °C
Index of Refraction: 1.593
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.90
ACD/KOC (pH 5.5): 204.82
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.47
ACD/KOC (pH 7.4): 197.49
Polar Surface Area: 47 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 148.8±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000421  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  5332
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18189 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-010  atm-m3/mole
   Group Method:   9.96E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -7.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6357
   Biowin6 (MITI Non-Linear Model):   0.7054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4803
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 9.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  0.00106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.078 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4305 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.0905 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.496 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.373 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418.4
      Log Koc:  2.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.831  years  
  Kb Half-Life at pH 7:      18.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.745 (BCF = 5.561)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.847E+006  hours   (3.27E+005 days)
    Half-Life from Model Lake :  8.56E+007  hours   (3.567E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00195         4.19         1000       
   Water     24.2            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.0757          3.24e+003    0          
     Persistence Time: 694 hr




                    

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