PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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




                    

Click to predict properties on the Chemicalize site






Advertisement