ChemSpider 2D Image | artepillin C | C19H24O3

artepillin C

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID4582399

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-Hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[4-Hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-[4-Hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]acrylic acid
(2E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid
2-Propenoic acid, 3-[4-hydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-, (2E)- [ACD/Index Name]
72944-19-5 [RN]
Acide (2E)-3-[4-hydroxy-3,5-bis(3-méthyl-2-butén-1-yl)phényl]acrylique [French] [ACD/IUPAC Name]
artepillin C
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
2-Propenoic acid, 3-(4-hydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC718732 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 447.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 238.7±23.8 °C
    Index of Refraction: 1.586
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 140.59
    ACD/KOC (pH 5.5): 553.15
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 2.27
    ACD/KOC (pH 7.4): 8.92
    Polar Surface Area: 58 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 275.0±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-009  (Modified Grain method)
    Subcooled liquid VP: 9.58E-008 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):  0.4839
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.8098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0047
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0568
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.28E-005 Pa (9.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4042 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 207.0642 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.050003 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    88.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.316 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.312 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.208E+004
      Log Koc:  4.344 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.969E+007  hours   (2.487E+006 days)
    Half-Life from Model Lake : 6.512E+008  hours   (2.713E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.00169         0.252        1000       
   Water     4.93            360          1000       
   Soil      43.9            720          1000       
   Sediment  51.2            3.24e+003    0          
     Persistence Time: 1.37e+003 hr

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