ChemSpider 2D Image | sclerophytin B | C22H36O5

sclerophytin B

  • Molecular FormulaC22H36O5
  • Average mass380.518 Da
  • Monoisotopic mass380.256287 Da
  • ChemSpider ID9547343

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2R,3R,7R,8R,10S,11S,14R)-10,14-Dihydroxy-3-isopropyl-10,14-dimethyl-6-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-11-yl-acetat [German] [ACD/IUPAC Name]
(1R,2R,3R,7R,8R,10S,11S,14R)-10,14-Dihydroxy-3-isopropyl-10,14-dimethyl-6-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-11-yl acetate [ACD/IUPAC Name]
5,12-Epoxybenzocyclodecene-6,9,10-triol, tetradecahydro-6,10-dimethyl-1-methylene-4-(1-methylethyl)-, 9-acetate, (4R,4aR,5R,6R,9S,10S,12R,12aR)- [ACD/Index Name]
Acétate de (1R,2R,3R,7R,8R,10S,11S,14R)-10,14-dihydroxy-3-isopropyl-10,14-diméthyl-6-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-11-yle [French] [ACD/IUPAC Name]
sclerophytin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.8±6.0 kJ/mol
Flash Point: 159.7±22.2 °C
Index of Refraction: 1.527
Molar Refractivity: 103.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.22
ACD/KOC (pH 5.5): 2352.84
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.22
ACD/KOC (pH 7.4): 2352.84
Polar Surface Area: 76 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 337.6±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 4.44E-009 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):  2.564
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0253
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0656  (months      )
   Biowin4 (Primary Survey Model) :   3.2111  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1976
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9919
 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):  5.92E-007 Pa (4.44E-009 mm Hg)
  Log Koa (Koawin est  ): 13.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07 
       Octanol/air (Koa) model:  7.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3476 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.14
      Log Koc:  1.625 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.183 (BCF = 152.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.675E+008  hours   (1.114E+007 days)
    Half-Life from Model Lake : 2.918E+009  hours   (1.216E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.00442         1.73         1000       
   Water     9.28            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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