ChemSpider 2D Image | briarellin L | C26H38O7

briarellin L

  • Molecular FormulaC26H38O7
  • Average mass462.576 Da
  • Monoisotopic mass462.261749 Da
  • ChemSpider ID9987253

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,3R,4R,7R,8R,11S,14R,17S)-14-Acetoxy-4,8,11-trimethyl-15-methylen-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-ylbutyrat [German] [ACD/IUPAC Name]
(1S,2S,3R,4R,7R,8R,11S,14R,17S)-14-Acetoxy-4,8,11-trimethyl-15-methylene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-yl butyrate [ACD/IUPAC Name]
briarellin L
Butanoic acid, (2S,2aR,3R,5aR,6R,9S,9aS,9bS,12R)-12-(acetyloxy)decahydro-3,6,9-trimethyl-13-methylene-7-oxo-2,9-pentano-2H-furo[2,3,4-ef][3]benzoxepin-3-yl ester [ACD/Index Name]
Butyrate de (1S,2S,3R,4R,7R,8R,11S,14R,17S)-14-acétoxy-4,8,11-triméthyl-15-méthylène-9-oxo-10,18-dioxatétracyclo[9.7.0.02,7.03,17]octadéc-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 237.0±30.2 °C
Index of Refraction: 1.526
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 598.13
ACD/KOC (pH 5.5): 3382.46
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.13
ACD/KOC (pH 7.4): 3382.46
Polar Surface Area: 88 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 394.4±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.1711
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -9.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3346
   Biowin2 (Non-Linear Model)     :   0.8585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1646  (months      )
   Biowin4 (Primary Survey Model) :   3.5506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8029
   Biowin6 (MITI Non-Linear Model):   0.1810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3909
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 14.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  24.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1226 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.459E+004
      Log Koc:  4.976 

 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 = 2.781 (BCF = 603.3)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.578E+008  hours   (6.575E+006 days)
    Half-Life from Model Lake : 1.721E+009  hours   (7.173E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00201         2.39         1000       
   Water     7.77            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.03            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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