ChemSpider 2D Image | (3R,5S,5a'S,7'R,8a'S)-5-(3-Furyl)-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione | C19H20O5

(3R,5S,5a'S,7'R,8a'S)-5-(3-Furyl)-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione

  • Molecular FormulaC19H20O5
  • Average mass328.359 Da
  • Monoisotopic mass328.131073 Da
  • ChemSpider ID156318

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,5S,5a'S,7'R,8a'S)-5-(3-Furyl)-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione [ACD/IUPAC Name]
(3R,5S,5a'S,7'R,8a'S)-5-(furan-3-yl)-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione
Spiro(furan-3(2H),6'-(6H)naphtho(1,8-bc)furan)-2,2'(4'H)-dione, 5-(3-furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-7'-methyl-, (3R,5S,5'aS,7'R,8'aS)-
Spiro[furan-3(2H),6'-[6H]naphtho[1,8-bc]furan]-2,2'(4'H)-dione, 5-(3-furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-7'-methyl-, (3R,5S,5a'S,7'R,8a'S)- [ACD/Index Name]
51918-98-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL521585/
Mallotucin A
Spiro(furan-3(2H),6'-(6H)naphtho(1,8-bc)furan)-2,2'(4'H)-dione, 5-(3-furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-7'-methyl-, (5'aS-(5'aalpha,6'β(R*),7'β,8'aalpha))-
teucvin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 590.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.8±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 83.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.77
ACD/KOC (pH 5.5): 441.34
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.77
ACD/KOC (pH 7.4): 441.34
Polar Surface Area: 66 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 244.8±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 8.55E-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):  102.6
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.527E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7556
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6416
   Biowin6 (MITI Non-Linear Model):   0.4437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0311
 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):  1.14E-005 Pa (8.55E-008 mm Hg)
  Log Koa (Koawin est  ): 8.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  7.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.00588 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.3139 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9146
      Log Koc:  3.961 

 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 = 1.023 (BCF = 10.54)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.525E+004  hours   (3135 days)
    Half-Life from Model Lake :  8.21E+005  hours   (3.421E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0141          0.263        1000       
   Water     26.3            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 892 hr

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