ChemSpider 2D Image | (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Buten-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethyl-1,3-heptadien-1-yl]-1a,6-dimethyldecahydronaphtho[1,2-b]oxirene-5,6-diol | C25H40O5

(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Buten-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethyl-1,3-heptadien-1-yl]-1a,6-dimethyldecahydronaphtho[1,2-b]oxirene-5,6-diol

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID8607719
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Buten-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethyl-1,3-heptadien-1-yl]-1a,6-dimethyldecahydronaphtho[1,2-b]oxiren-5,6-diol [German] [ACD/IUPAC Name]
(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Buten-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethyl-1,3-heptadien-1-yl]-1a,6-dimethyldecahydronaphtho[1,2-b]oxirene-5,6-diol [ACD/IUPAC Name]
(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Butén-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-diméthyl-1,3-heptadién-1-yl]-1a,6-diméthyldécahydronaphto[1,2-b]oxirène-5,6-diol [French] [ACD/IUPAC Name]
(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dien-1-yl]-1a,6-dimethyldecahydronaphtho[1,2-b]oxirene-5,6-diol
Naphth[1,2-b]oxirene-5,6-diol, 3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethyl-1,3-heptadien-1-yl]decahydro-1a,6-dimethyl-2-[(1E)-1-methyl-1-propen-1-yl]-, (1aR,2R,3S,3aS,5R,6R,7aR,7bS)- [ACD/Index Name]
fusarielin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 308.0±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.74
ACD/KOC (pH 5.5): 985.11
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.74
ACD/KOC (pH 7.4): 985.11
Polar Surface Area: 93 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 360.0±3.0 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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-015  (Modified Grain method)
    Subcooled liquid VP: 1.48E-012 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):  2.139
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  717.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3083
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1704
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7719
 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):  1.97E-010 Pa (1.48E-012 mm Hg)
  Log Koa (Koawin est  ): 12.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+004 
       Octanol/air (Koa) model:  0.977 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.3765 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.917 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   143.000000 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.540 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    :  5628
      Log Koc:  3.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.592E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.893  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.030 (BCF = 107.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.508E+007  hours   (2.295E+006 days)
    Half-Life from Model Lake : 6.009E+008  hours   (2.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00684         0.152        1000       
   Water     18              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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