ChemSpider 2D Image | Capillartemisin B | C19H24O4

Capillartemisin B

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID4944109

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-Hydroxy-3-[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]-5-(3-methyl-2-buten-1-yl)phenyl]-2-propenoic acid
(2E)-3-{4-Hydroxy-3-[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]-5-(3-methyl-2-buten-1-yl)phenyl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{4-Hydroxy-3-[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]-5-(3-methyl-2-buten-1-yl)phenyl}acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-hydroxy-3-[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]-5-(3-methyl-2-buten-1-yl)phenyl]-, (2E)- [ACD/Index Name]
85819-51-8 [RN]
Acide (2E)-3-{4-hydroxy-3-[(2Z)-4-hydroxy-3-méthyl-2-butén-1-yl]-5-(3-méthyl-2-butén-1-yl)phényl}acrylique [French] [ACD/IUPAC Name]
Capillartemisin B
(E)-3-[4-HYDROXY-3-[(Z)-4-HYDROXY-3-METHYL-BUT-2-ENYL]-5-(3-METHYLBUT- 2-ENYL)PHENYL]PROP-2-ENOIC ACID
2-Propenoic acid, 3-(4-hydroxy-3-(4-hydroxy-3-methyl-2-butenyl)-5-(3-methyl-2-butenyl)phenyl)-, (E,Z)-
C17795

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 277.0±26.6 °C
Index of Refraction: 1.605
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 15.16
ACD/KOC (pH 5.5): 111.01
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.80
Polar Surface Area: 78 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 272.5±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-012  (Modified Grain method)
    Subcooled liquid VP: 3.55E-010 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):  22.48
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.482E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -13.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0535
   Biowin2 (Non-Linear Model)     :   0.9121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8089  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1578
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2951
 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):  4.73E-008 Pa (3.55E-010 mm Hg)
  Log Koa (Koawin est  ): 18.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.4 
       Octanol/air (Koa) model:  6.52E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6772 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 210.3372 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.618 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.610 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1290
      Log Koc:  3.111 

 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: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.672E+012  hours   (6.965E+010 days)
    Half-Life from Model Lake : 1.824E+013  hours   (7.598E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       3.35e-005       0.252        1000       
   Water     13.6            360          1000       
   Soil      75.7            720          1000       
   Sediment  10.7            3.24e+003    0          
     Persistence Time: 868 hr

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