ChemSpider 2D Image | 2209733 | C10H10O3

2209733

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID553269
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(3-Methoxyphenyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(3-Methoxyphenyl)acrylsäure [German] [ACD/IUPAC Name]
2209733
228-049-5 [EINECS]
2-Propenoic acid, 3-(3-methoxyphenyl)-, (2E)- [ACD/Index Name]
3-Methoxycinnamic acid
6099-04-3 [RN]
Acide (2E)-3-(3-méthoxyphényl)acrylique [French] [ACD/IUPAC Name]
trans-3-(3-Methoxyphenyl)acrylic acid
(2E)-3-(3-Methoxyphenyl)-2-propenoic acid
More...

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

MFCD00004386 [DBID]
65410_FLUKA [DBID]
CCRIS 4693 [DBID]
M13602_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23192]
    • Safety:

      20/21/22 Novochemy [NC-23192]
      20/21/36/37/39 Novochemy [NC-23192]
      26-37 Alfa Aesar A10723
      36/37/38 Alfa Aesar A10723
      GHS07 Biosynth W-105215
      GHS07; GHS09 Novochemy [NC-23192]
      H315; H319; H335 Biosynth W-105215
      H315-H319-H335 Alfa Aesar A10723
      H332; H403 Novochemy [NC-23192]
      IRRITANT Matrix Scientific 037483
      Irritant SynQuest 2921-1-X7, 63150
      P261; P305+P351+P338 Biosynth W-105215
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10723
      P332+P313; P305+P351+P338 Novochemy [NC-23192]
      R52/53 Novochemy [NC-23192]
      Warning Alfa Aesar A10723
      Warning Biosynth W-105215
      Warning Novochemy [NC-23192]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10723
  • Gas Chromatography
    • Retention Index (Kovats):

      1546 (estimated with error: 89) NIST Spectra mainlib_232251, replib_137918
    • Retention Index (Normal Alkane):

      1631 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 140 C; CAS no: 6099043; Active phase: Apieson L; Carrier gas: Nitrogen; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Hedin, P.A.; Minyard, J.P.; Thompson, A.C., Chromatographic and spectral analysis of phenolic acids and related compounds, J. Chromatogr., 30, 1967, 43-53.) 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: 329.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 132.6±14.4 °C
Index of Refraction: 1.591
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: 2.39
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 32.71
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 149.0±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) =  2.15
    Log Kow (Exper. database match) =  2.37
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    Subcooled liquid VP: 0.000783 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):  1320
       log Kow used: 2.37 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  488.51 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 :   7.65E-010  atm-m3/mole
   Group Method:   1.65E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.824E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (exp database)
  Log Kaw used:  -7.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8673
   Biowin2 (Non-Linear Model)     :   0.9667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1119  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6041
   Biowin6 (MITI Non-Linear Model):   0.5977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5925
 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):  0.104 Pa (0.000783 mm Hg)
  Log Koa (Koawin est  ): 9.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  0.00184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3068 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.9668 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.919 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): 0.00167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.37
      Log Koc:  1.536 

 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: 2.37 (expkow database)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.737E+005  hours   (1.974E+004 days)
    Half-Life from Model Lake : 5.167E+006  hours   (2.153E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0285          5.02         1000       
   Water     20              360          1000       
   Soil      79.9            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 717 hr




                    

Click to predict properties on the Chemicalize site






Advertisement