ChemSpider 2D Image | 5-Ethyl-9-propyl-5,5a,9,9a-tetrahydro-3H-furo[3',4':1,2]indeno[4,5-c]furan-1,3,6,8(4H)-tetrone | C18H18O6

5-Ethyl-9-propyl-5,5a,9,9a-tetrahydro-3H-furo[3',4':1,2]indeno[4,5-c]furan-1,3,6,8(4H)-tetrone

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID257361

More details:

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

3H-Indeno[1,2-c:4,5-c']difuran-1,3,6,8(4H)-tetrone, 5-ethyl-5,5a,9,9a-tetrahydro-9-propyl- [ACD/Index Name]
5-Ethyl-9-propyl-5,5a,9,9a-tetrahydro-3H-furo[3',4':1,2]indeno[4,5-c]furan-1,3,6,8(4H)-tetron [German] [ACD/IUPAC Name]
5-Ethyl-9-propyl-5,5a,9,9a-tetrahydro-3H-furo[3',4':1,2]indeno[4,5-c]furan-1,3,6,8(4H)-tetrone [ACD/IUPAC Name]
5-Éthyl-9-propyl-5,5a,9,9a-tétrahydro-3H-furo[3',4':1,2]indéno[4,5-c]furane-1,3,6,8(4H)-tétrone [French] [ACD/IUPAC Name]
byssochlamic acid

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

NCI60_001133 [DBID]
NSC157036 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 549.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 244.7±30.2 °C
Index of Refraction: 1.586
Molar Refractivity: 80.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.63
ACD/KOC (pH 5.5): 617.91
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.63
ACD/KOC (pH 7.4): 617.91
Polar Surface Area: 87 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 238.4±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.04598
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.235E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -7.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5903
   Biowin2 (Non-Linear Model)     :   0.1568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0520
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7927
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 13.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  4.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4144 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.43E+004
      Log Koc:  4.155 

 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 = 4.031 (BCF = 1.075e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.945E+005  hours   (2.477E+004 days)
    Half-Life from Model Lake : 6.485E+006  hours   (2.702E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.00354         0.266        1000       
   Water     3.37            900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  59.3            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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