ChemSpider 2D Image | (1S,3R,5S,6R,9R,12S,16R)-3-(3-Furyl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1~3,9~.0~1,12~.0~5,16~]heptadecane-7,13-dione | C20H22O7

(1S,3R,5S,6R,9R,12S,16R)-3-(3-Furyl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.13,9.01,12.05,16]heptadecane-7,13-dione

  • Molecular FormulaC20H22O7
  • Average mass374.384 Da
  • Monoisotopic mass374.136566 Da
  • ChemSpider ID9222159

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,5S,6R,9R,12S,16R)-3-(3-Furyl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.13,9.01,12.05,16]heptadecan-7,13-dion [German] [ACD/IUPAC Name]
(1S,3R,5S,6R,9R,12S,16R)-3-(3-Furyl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.13,9.01,12.05,16]heptadecane-7,13-dione [ACD/IUPAC Name]
(1S,3R,5S,6R,9R,12S,16R)-3-(3-Furyl)-6,12,16-triméthyl-2,8,14,17-tétraoxapentacyclo[7.6.1.13,9.01,12.05,16]heptadécane-7,13-dione [French] [ACD/IUPAC Name]
5,9a-Epoxy-1H,3H-furo[3,4-f]pyrano[4,3,2-de][1]benzopyran-1,8(7H,10H)-dione, 5-(3-furanyl)hexahydro-7,9b,11a-trimethyl-, (3aS,5R,6aS,7R,9aR,9bR,11aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.1±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.67
ACD/KOC (pH 5.5): 403.48
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.67
ACD/KOC (pH 7.4): 403.48
Polar Surface Area: 84 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 261.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  27.2
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.715E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6967
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5743  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7565
   Biowin6 (MITI Non-Linear Model):   0.3767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9320
 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):  5.2E-006 Pa (3.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  3.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8806 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.8
      Log Koc:  2.250 

 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 = 1.292 (BCF = 19.58)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+009  hours   (7.613E+007 days)
    Half-Life from Model Lake : 1.993E+010  hours   (8.305E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       5.42e-005       2.4          1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

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