ChemSpider 2D Image | periconicin B | C20H28O4

periconicin B

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID8240895

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,2S,3aR,4E,9aS,10aR)-2-Hydroxy-7-(1-hydroxy-2-propanyl)-1,9a-dimethyl-3-oxo-1,2,3,3a,6,8,9,9a,10,10a-decahydrodicyclopenta[a,d][8]annulen-4-carbaldehyd [German] [ACD/IUPAC Name]
(1S,2S,3aR,4E,9aS,10aR)-2-Hydroxy-7-(1-hydroxy-2-propanyl)-1,9a-dimethyl-3-oxo-1,2,3,3a,6,8,9,9a,10,10a-decahydrodicyclopenta[a,d][8]annulene-4-carbaldehyde [ACD/IUPAC Name]
(1S,2S,3aR,4E,9aS,10aR)-2-Hydroxy-7-(1-hydroxy-2-propanyl)-1,9a-diméthyl-3-oxo-1,2,3,3a,6,8,9,9a,10,10a-décahydrodicyclopenta[a,d][8]annulène-4-carbaldéhyde [French] [ACD/IUPAC Name]
Dicyclopenta[a,d]cyclooctene-4-carboxaldehyde, 1,2,3,3a,6,8,9,9a,10,10a-decahydro-2-hydroxy-7-(2-hydroxy-1-methylethyl)-1,9a-dimethyl-3-oxo-, (1S,2S,3aR,4E,9aS,10aR)- [ACD/Index Name]
periconicin B
(1S,2S,3aR,4E,9aS,10aR)-2-hydroxy-7-(1-hydroxypropan-2-yl)-1,9a-dimethyl-3-oxo-1,2,3,3a,6,8,9,9a,10,10a-decahydrodicyclopenta[a,d][8]annulene-4-carbaldehyde
666733-51-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465545/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.4±6.0 kJ/mol
Flash Point: 278.9±26.6 °C
Index of Refraction: 1.565
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.13
ACD/KOC (pH 5.5): 388.86
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.13
ACD/KOC (pH 7.4): 388.86
Polar Surface Area: 75 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 279.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-012  (Modified Grain method)
    Subcooled liquid VP: 4.88E-010 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):  50.12
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.223E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -7.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7770
   Biowin6 (MITI Non-Linear Model):   0.4397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2763
 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):  6.51E-008 Pa (4.88E-010 mm Hg)
  Log Koa (Koawin est  ): 9.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.1 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.0355 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.242371 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.513 Min
   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    :  14.6
      Log Koc:  1.164 

 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 = 1.281 (BCF = 19.11)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.571E+005  hours   (3.155E+004 days)
    Half-Life from Model Lake : 8.259E+006  hours   (3.441E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.0192          0.398        1000       
   Water     22.2            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 972 hr

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