ChemSpider 2D Image | 6,14-Dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid | C20H26O4

6,14-Dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID4510028

  • Double-bond stereo - Double-bond stereo

More details:

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

6,14-Dimethyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carbonsäure [German] [ACD/IUPAC Name]
6,14-Dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid [ACD/IUPAC Name]
Acide 6,14-diméthyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,12,13,15a-décahydrocyclotétradéca[b]furane-10-carboxylique [French] [ACD/IUPAC Name]
Cyclotetradeca[b]furan-10-carboxylic acid, 2,3,3a,4,5,8,9,12,13,15a-decahydro-6,14-dimethyl-3-methylene-2-oxo- [ACD/Index Name]
59632-76-7 [RN]
ANISOMELIC ACID

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.9±6.0 kJ/mol
Flash Point: 191.7±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 118.80
ACD/KOC (pH 5.5): 639.34
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 10.31
Polar Surface Area: 64 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 293.2±5.0 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-010  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  0.7955
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.427E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -6.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8371
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4290
   Biowin6 (MITI Non-Linear Model):   0.1100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0268
 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):  7.15E-006 Pa (5.36E-008 mm Hg)
  Log Koa (Koawin est  ): 11.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.4760 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    94.531250 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.457 Min
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4113
      Log Koc:  3.614 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+005  hours   (6719 days)
    Half-Life from Model Lake : 1.759E+006  hours   (7.33E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0177          0.23         1000       
   Water     16.5            360          1000       
   Soil      57.1            720          1000       
   Sediment  26.4            3.24e+003    0          
     Persistence Time: 614 hr

Click to predict properties on the Chemicalize site


Advertisement