ChemSpider 2D Image | glanvillic acid A | C19H30O3

glanvillic acid A

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID8239309

  • Double-bond stereo - Double-bond stereo

More details:

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

{3-Ethyl-5-[(5E)-4-ethyl-2-methyl-5-octen-1-yl]-2-furyl}acetic acid [ACD/IUPAC Name]
{3-Ethyl-5-[(5E)-4-ethyl-2-methyl-5-octen-1-yl]-2-furyl}essigsäure [German] [ACD/IUPAC Name]
2-Furanacetic acid, 3-ethyl-5-[(5E)-4-ethyl-2-methyl-5-octen-1-yl]- [ACD/Index Name]
Acide {3-éthyl-5-[(5E)-4-éthyl-2-méthyl-5-octén-1-yl]-2-furyl}acétique [French] [ACD/IUPAC Name]
glanvillic acid A
gl‡nvillic acid A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 421.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 208.4±25.4 °C
Index of Refraction: 1.499
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 520.13
ACD/KOC (pH 5.5): 1327.08
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 8.63
ACD/KOC (pH 7.4): 22.03
Polar Surface Area: 50 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 308.2±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-007  (Modified Grain method)
    Subcooled liquid VP: 7.94E-006 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):  0.03356
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.166E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9468
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9604  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1163
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4747
 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):  0.00106 Pa (7.94E-006 mm Hg)
  Log Koa (Koawin est  ): 11.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.0478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0929 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.7384 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 277.3383 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.550 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.768 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.832E+004
      Log Koc:  4.452 

 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: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      959.7  hours   (39.99 days)
    Half-Life from Model Lake : 1.062E+004  hours   (442.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0262          0.656        1000       
   Water     4.29            360          1000       
   Soil      29.3            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.19e+003 hr

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