ChemSpider 2D Image | cespitularin P | C21H30O4

cespitularin P

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID10481257

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3E,5S,10R)-5-Hydroxy-1-methoxy-3,17,17-trimethyl-7-methylen-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-on [German] [ACD/IUPAC Name]
(1R,3E,5S,10R)-5-Hydroxy-1-methoxy-3,17,17-trimethyl-7-methylene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one [ACD/IUPAC Name]
(1R,3E,5S,10R)-5-Hydroxy-1-méthoxy-3,17,17-triméthyl-7-méthylène-15-oxatricyclo[8.5.2.013,16]heptadéca-3,13(16)-dién-14-one [French] [ACD/IUPAC Name]
(5R,10S,11E,13aR)-10-hydroxy-13a-methoxy-4,4,12-trimethyl-8-methylidene-5,6,7,8,9,10,13,13a-octahydro-3,5-ethanocyclododeca[b]furan-2(4H)-one
3,5-Ethanocyclododeca[b]furan-2(4H)-one, 5,6,7,8,9,10,13,13a-octahydro-10-hydroxy-13a-methoxy-4,4,12-trimethyl-8-methylene-, (5R,10S,11E,13aR)- [ACD/Index Name]
cespitulactone B
cespitularin P
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL383410/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 178.6±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 460.20
ACD/KOC (pH 5.5): 2803.76
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 460.20
ACD/KOC (pH 7.4): 2803.76
Polar Surface Area: 56 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 307.3±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  1.061
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2003
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4864
   Biowin6 (MITI Non-Linear Model):   0.1180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9650
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.5077 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  559.7
      Log Koc:  2.748 

 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 = 3.175 (BCF = 1496)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.915E+007  hours   (2.048E+006 days)
    Half-Life from Model Lake : 5.362E+008  hours   (2.234E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0116          0.447        1000       
   Water     10.7            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  26.2            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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