Found 19 results

Search term: MF = 'C_{24}H_{29}ClO_{9}'
ChemSpider 2D Image | erythrolide C | C24H29ClO9

erythrolide C

  • Molecular FormulaC24H29ClO9
  • Average mass496.935 Da
  • Monoisotopic mass496.150024 Da
  • ChemSpider ID10474332

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,4aS,4bR,5aR,8S,8aR,11R,11aR,12R,12aS)-8-Chlor-11a-hydroxy-1,4a,11-trimethyl-7-methylen-2,10-dioxo-1,2,4a,4b,5a,6,7,8,8a,10,11,11a,12,12a-tetradecahydrobenzo[4,5]oxireno[6,7]cyclodeca[1,2-b]furan-1 ,12-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,4aS,4bR,5aR,8S,8aR,11R,11aR,12R,12aS)-8-Chloro-11a-hydroxy-1,4a,11-trimethyl-7-methylene-2,10-dioxo-1,2,4a,4b,5a,6,7,8,8a,10,11,11a,12,12a-tetradecahydrobenzo[4,5]oxireno[6,7]cyclodeca[1,2-b]furan -1,12-diyl diacetate [ACD/IUPAC Name]
Benz[4,5]oxireno[6,7]cyclodeca[1,2-b]furan-2,10(1H,4aH)-dione, 1,12-bis(acetyloxy)-8-chloro-4b,5a,6,7,8,8a,11,11a,12,12a-decahydro-11a-hydroxy-1,4a,11-trimethyl-7-methylene-, (1S,4aS,4bR,5aR,8S,8aR,11 R,11aR,12R,12aS)- [ACD/Index Name]
Diacétate de (1S,4aS,4bR,5aR,8S,8aR,11R,11aR,12R,12aS)-8-chloro-11a-hydroxy-1,4a,11-triméthyl-7-méthylène-2,10-dioxo-1,2,4a,4b,5a,6,7,8,8a,10,11,11a,12,12a-tétradécahydrobenzo[4,5]oxiréno[6,7]cyclodéc a[1,2-b]furane-1,12-diyle [French] [ACD/IUPAC Name]
erythrolide C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 597.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.2±6.0 kJ/mol
Flash Point: 315.3±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.92
ACD/KOC (pH 5.5): 240.83
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.91
ACD/KOC (pH 7.4): 240.80
Polar Surface Area: 129 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 361.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.69E-012 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):  43.89
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -17.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0298
   Biowin2 (Non-Linear Model)     :   0.0621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6809  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7217
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8507
 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):  2.25E-010 Pa (1.69E-012 mm Hg)
  Log Koa (Koawin est  ): 19.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+004 
       Octanol/air (Koa) model:  3.54E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8199 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   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    :  203.2
      Log Koc:  2.308 

 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 = 0.871 (BCF = 7.427)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.017E+015  hours   (2.924E+014 days)
    Half-Life from Model Lake : 7.655E+016  hours   (3.19E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       6.97e-007       1.88         1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr

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