ChemSpider 2D Image | Sarcophin | C20H28O3

Sarcophin

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID4941416
  • 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

(1aS,4E,10aS,11E,14aS)-1a,5,8,12-Tetramethyl-2,3,6,7,10a,13,14,14a-octahydrooxireno[9,10]cyclotetradeca[1,2-b]furan-9(1aH)-on [German] [ACD/IUPAC Name]
(1aS,4E,10aS,11E,14aS)-1a,5,8,12-Tetramethyl-2,3,6,7,10a,13,14,14a-octahydrooxireno[9,10]cyclotetradeca[1,2-b]furan-9(1aH)-one [ACD/IUPAC Name]
(1aS,4E,10aS,11E,14aS)-1a,5,8,12-Tétraméthyl-2,3,6,7,10a,13,14,14a-octahydrooxiréno[9,10]cyclotétradéca[1,2-b]furan-9(1aH)-one [French] [ACD/IUPAC Name]
Oxireno[9,10]cyclotetradeca[1,2-b]furan-9(1aH)-one, 2,3,6,7,10a,13,14,14a-octahydro-1a,5,8,12-tetramethyl-, (1aS,4E,10aS,11E,14aS)- [ACD/Index Name]
Sarcophin
(1S,2E,6S,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
55038-27-2 [RN]
Oxireno(9,10)cyclotetradeca(1,2-b)furan-9(1aH)-one, 2,3,6,7,10a,13,14,14a-octahydro-1a,5,8,12-tetramethyl- (VAN) (9CI)
Oxireno(9,10)cyclotetradeca(1,2-b)furan-9(1ah)-one, 2,3,6,7,10a,13,14,14a-octahydro-1a,5,8,12-tetramethyl-, (1aS-(1aR*,4E,10aR*,11E,14aR*))-
Sarcophin A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 250434 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 203.5±23.3 °C
Index of Refraction: 1.536
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1277.29
ACD/KOC (pH 5.5): 5822.11
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1277.29
ACD/KOC (pH 7.4): 5822.11
Polar Surface Area: 39 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 39.1±5.0 dyne/cm
Molar Volume: 291.4±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-006 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):  0.4786
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.786E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -3.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2398
   Biowin2 (Non-Linear Model)     :   0.0719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3408
   Biowin6 (MITI Non-Linear Model):   0.0707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6901
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 8.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.000185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.2187 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   134.059372 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.310 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6908
      Log Koc:  3.839 

 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 = 3.188 (BCF = 1543)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      287.2  hours   (11.96 days)
    Half-Life from Model Lake :       3282  hours   (136.7 days)

 Removal In Wastewater Treatment:
    Total removal:              79.24  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.52  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00587         0.174        1000       
   Water     11.2            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  28.5            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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