ChemSpider 2D Image | (3S,5S,5a'S,7'S,8'S,8a'R)-5-(3-Furyl)-8'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione | C19H20O6

(3S,5S,5a'S,7'S,8'S,8a'R)-5-(3-Furyl)-8'-hydroxy-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 FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID140277
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,5S,5a'S,7'S,8'S,8a'R)-5-(3-Furyl)-8'-hydroxy-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]
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-8'-hydroxy-7'-methyl-, (3S,5S,5a'S,7'S,8'S,8a'R)- [ACD/Index Name]
(5aS-(5'aalpha,6'β(R*),7'β,8'β,8'aalpha))-5-(3-Furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-8'-hydroxy-7'-methylspiro(furan-3(2H),6'-(6H)naphtho(1,8-bc)furan)-2,2'(4'H)-dione
12798-51-5 [RN]
2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(3-chloro-1-oxido-2H-1,2,4-benzotriazine-7-carbonyl)amino]benzenesulfonic acid
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-8'-hydroxy-7'-methyl-, (5aS-(5'aalpha,6'β(R*),7'β,8'β,8'aalpha))-
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-8'-hydroxy-7'-methyl-,(3S,5S,5'aS,7'S,8'S,8'aR)-
Teucrin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 343.5±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 122.99
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 122.99
Polar Surface Area: 86 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 242.7±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-013  (Modified Grain method)
    Subcooled liquid VP: 5.73E-011 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):  5483
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.967E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -10.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9068
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7479
   Biowin6 (MITI Non-Linear Model):   0.4876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3233
 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):  7.64E-009 Pa (5.73E-011 mm Hg)
  Log Koa (Koawin est  ): 11.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  393 
       Octanol/air (Koa) model:  0.0583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.3134 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.9
      Log Koc:  2.669 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.106E+009  hours   (8.773E+007 days)
    Half-Life from Model Lake : 2.297E+010  hours   (9.571E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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          0.26         1000       
   Water     49.6            900          1000       
   Soil      50.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 648 hr




                    

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