Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | sarcophytin | C21H30O5

sarcophytin

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID10477049

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

Date of deprecation: 10:10, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1R,4S,6S,9S,10S,13R)-8-Hydroxy-6-isopropyl-9,13-diméthyl-5-oxo-15-oxatétracyclo[6.6.1.01,10.04,9]pentadéc-2-ène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-4,8a-Epoxyphenanthrene-10-carboxylic acid, 1,3,4,4a,4b,5,6,7,8,10a-decahydro-4-hydroxy-4a,7-dimethyl-2-(1-methylethyl)-1-oxo-, methyl ester, (2S,4aS,4bS,7R,8aR,10aS)- [ACD/Index Name]
Methyl (1R,4S,6S,9S,10S,13R)-8-hydroxy-6-isopropyl-9,13-dimethyl-5-oxo-15-oxatetracyclo[6.6.1.01,10.04,9]pentadec-2-ene-3-carboxylate [ACD/IUPAC Name]
Methyl-(1R,4S,6S,9S,10S,13R)-8-hydroxy-6-isopropyl-9,13-dimethyl-5-oxo-15-oxatetracyclo[6.6.1.01,10.04,9]pentadec-2-en-3-carboxylat [German] [ACD/IUPAC Name]
sarcophytin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.3±6.0 kJ/mol
Flash Point: 164.3±22.2 °C
Index of Refraction: 1.554
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.85
ACD/KOC (pH 5.5): 2275.83
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.85
ACD/KOC (pH 7.4): 2275.78
Polar Surface Area: 73 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 299.4±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-010  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  131.2
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.119E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -12.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1432
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8709  (months      )
   Biowin4 (Primary Survey Model) :   3.0615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3858
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6034
 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):  3.19E-006 Pa (2.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  190 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1042 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.72
      Log Koc:  1.714 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.201 (BCF = 15.89)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+011  hours   (4.983E+009 days)
    Half-Life from Model Lake : 1.305E+012  hours   (5.436E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       2.51e-006       3.1          1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement