ChemSpider 2D Image | echinofuran | C15H18O

echinofuran

  • Molecular FormulaC15H18O
  • Average mass214.303 Da
  • Monoisotopic mass214.135757 Da
  • ChemSpider ID8528653

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4aS)-3,8-Dimethyl-5-methylen-4,4a,5,6,7,9-hexahydroazuleno[6,5-b]furan [German] [ACD/IUPAC Name]
(4aS)-3,8-Dimethyl-5-methylene-4,4a,5,6,7,9-hexahydroazuleno[6,5-b]furan [ACD/IUPAC Name]
(4aS)-3,8-Diméthyl-5-méthylène-4,4a,5,6,7,9-hexahydroazuléno[6,5-b]furane [French] [ACD/IUPAC Name]
Azuleno[6,5-b]furan, 4,4a,5,6,7,9-hexahydro-3,8-dimethyl-5-methylene-, (4aS)- [ACD/Index Name]
echinofuran
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478929/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 293.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 126.7±5.6 °C
Index of Refraction: 1.553
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3948.71
ACD/KOC (pH 5.5): 13059.81
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3948.71
ACD/KOC (pH 7.4): 13059.81
Polar Surface Area: 13 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 203.2±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000876  (Modified Grain method)
    Subcooled liquid VP: 0.00279 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):  0.4374
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83988 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.647E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -0.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8095
   Biowin2 (Non-Linear Model)     :   0.8451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0775
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3019
 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):  0.372 Pa (0.00279 mm Hg)
  Log Koa (Koawin est  ): 5.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-006 
       Octanol/air (Koa) model:  2.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000291 
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.6857 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.792 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   121.199997 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.616 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.999E+004
      Log Koc:  4.699 

 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 = 3.741 (BCF = 5514)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.0146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.553  hours
    Half-Life from Model Lake :      139.7  hours   (5.82 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    80.30  percent
    Total to Air:               12.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00717         0.176        1000       
   Water     4.34            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  44.9            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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