ChemSpider 2D Image | Assafoetidnol B | C26H32O7

Assafoetidnol B

  • Molecular FormulaC26H32O7
  • Average mass456.528 Da
  • Monoisotopic mass456.214813 Da
  • ChemSpider ID552338

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,4aS,5R,7S,8S,8aS)-7,8-Dihydroxy-1,1,4a-trimethyl-6-methylen-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
(2S,4aS,5R,7S,8S,8aS)-7,8-Dihydroxy-1,1,4a-trimethyl-6-methylene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl acetate [ACD/IUPAC Name]
(2S,4aS,5R,7S,8S,8aS)-7,8-Dihydroxy-1,1,4a-trimethyl-6-methylene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydronaphthalen-2-yl acetate
2H-1-Benzopyran-2-one, 7-[[(1R,3S,4S,4aS,6S,8aS)-6-(acetyloxy)decahydro-3,4-dihydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methoxy]- [ACD/Index Name]
403642-11-5 [RN]
Acétate de (2S,4aS,5R,7S,8S,8aS)-7,8-dihydroxy-1,1,4a-triméthyl-6-méthylène-5-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}décahydro-2-naphtalényle [French] [ACD/IUPAC Name]
Assafoetidnol B
(2R,4aR,5S,7R,8R,8aR)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydronaphthalen-2-yl rel-acetate
[(2S,4aS,5R,7S,8S,8aS)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylene-5-[(2-oxochromen-7-yl)oxymethyl]decalin-2-yl] acetate
[(2S,4aS,5R,7S,8S,8aS)-7,8-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18842MRL1M [DBID]
UNII:18842MRL1M [DBID]
UNII-18842MRL1M [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 196.7±23.6 °C
Index of Refraction: 1.592
Molar Refractivity: 121.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.01
ACD/KOC (pH 5.5): 2513.39
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 395.01
ACD/KOC (pH 7.4): 2513.39
Polar Surface Area: 102 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 358.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-016  (Modified Grain method)
    Subcooled liquid VP: 1.12E-013 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):  8.961
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.325 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4808
   Biowin2 (Non-Linear Model)     :   0.5112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6964
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3301
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 13.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  3.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.6829 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.060000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.539 Hrs
   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    :  49.96
      Log Koc:  1.699 

 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 = 1.265 (BCF = 18.41)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+009  hours   (7.946E+007 days)
    Half-Life from Model Lake :  2.08E+010  hours   (8.668E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.0314          0.661        1000       
   Water     22.2            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 977 hr

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