ChemSpider 2D Image | (2E)-3-[3-(Cyclopentyloxy)-4-methoxyphenyl]acrylic acid | C15H18O4

(2E)-3-[3-(Cyclopentyloxy)-4-methoxyphenyl]acrylic acid

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID4650194
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[3-(Cyclopentyloxy)-4-methoxyphenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[3-(Cyclopentyloxy)-4-methoxyphenyl]acrylsäure [German] [ACD/IUPAC Name]
145743-83-5 [RN]
2-Propenoic acid, 3-[3-(cyclopentyloxy)-4-methoxyphenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[3-(cyclopentyloxy)-4-méthoxyphényl]acrylique [French] [ACD/IUPAC Name]
(2E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoic acid
(E)-3-(3-(cyclopentyloxy)-4-methoxyphenyl)acrylic acid
2-Propenoic acid,3-[3-(cyclopentyloxy)-4-methoxyphenyl]-
3-(3-(Cyclopentyloxy)-4-methoxyphenyl)acrylic acid
3-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ACRYLICACID
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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: 432.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 160.9±18.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 4.94
    ACD/KOC (pH 5.5): 54.52
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 217.8±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) =  3.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  393.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  149.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.53E-007  (Modified Grain method)
        Subcooled liquid VP: 1.19E-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):  52.02
           log Kow used: 3.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.9728 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 :   6.20E-011  atm-m3/mole
       Group Method:   9.74E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.333E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.49  (KowWin est)
      Log Kaw used:  -8.596  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.086
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9592
       Biowin2 (Non-Linear Model)     :   0.9882
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8679  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0091  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6322
       Biowin6 (MITI Non-Linear Model):   0.4967
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4254
     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):  0.00159 Pa (1.19E-005 mm Hg)
      Log Koa (Koawin est  ): 12.086
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00189 
           Octanol/air (Koa) model:  0.299 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0639 
           Mackay model           :  0.131 
           Octanol/air (Koa) model:  0.96 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  53.6533 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  56.3133 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    2.392 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    2.279 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): 0.0977 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  295.3
          Log Koc:  2.470 
    
     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: 3.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.74E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 9.736E+005  hours   (4.057E+004 days)
        Half-Life from Model Lake : 1.062E+007  hours   (4.425E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.81  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.62  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       0.0175          4.05         1000       
       Water     16.5            360          1000       
       Soil      82.7            720          1000       
       Sediment  0.719           3.24e+003    0          
         Persistence Time: 762 hr
    
    
    
    
                        

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