ChemSpider 2D Image | (2E)-3-(4-Isopropoxy-3-methoxyphenyl)acrylic acid | C13H16O4

(2E)-3-(4-Isopropoxy-3-methoxyphenyl)acrylic acid

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID640427

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Isopropoxy-3-methoxyphenyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(4-Isopropoxy-3-methoxyphenyl)acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[3-methoxy-4-(1-methylethoxy)phenyl]-, (2E)- [ACD/Index Name]
32022-22-3 [RN]
Acide (2E)-3-(4-isopropoxy-3-méthoxyphényl)acrylique [French] [ACD/IUPAC Name]
(2E)-3-(4-ISOPROPOXY-3-METHOXYPHENYL)ACRYLICACID
(2E)-3-(4-ISOPROPOXY-3-METHOXYPHENYL)PROP-2-ENOIC ACID
(2E)-3-[3-methoxy-4-(methylethoxy)phenyl]prop-2-enoic acid
(2E)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-enoic acid
(2E)-3-3-methoxy-4-(propan-2-ylox y)phenylprop-2-enoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 383.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 143.5±17.2 °C
    Index of Refraction: 1.555
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 4.82
    ACD/KOC (pH 5.5): 58.34
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 206.4±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-006  (Modified Grain method)
    Subcooled liquid VP: 7.96E-005 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):  401
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.074 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 :   7.98E-011  atm-m3/mole
   Group Method:   4.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.714E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -8.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9716
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9254  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5685
   Biowin6 (MITI Non-Linear Model):   0.4652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5410
 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):  0.0106 Pa (7.96E-005 mm Hg)
  Log Koa (Koawin est  ): 11.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  0.0313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.715 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7462 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  53.4062 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.529 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.403 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): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.22
      Log Koc:  1.853 

 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: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.118E+005  hours   (8823 days)
    Half-Life from Model Lake :  2.31E+006  hours   (9.626E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.065           4.24         1000       
   Water     19.4            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.165           3.24e+003    0          
     Persistence Time: 688 hr

    Click to predict properties on the Chemicalize site


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