Found 19 results

Search term: MF = 'C_{24}H_{29}ClO_{9}'
ChemSpider 2D Image | [(2'S,3S,3'S,4a'S,5S,5'R,8a'S)-3'-Acetoxy-5'-(chloromethyl)-5-(3-furyl)-5'-hydroxy-2'-methyl-2,4'-dioxooctahydro-2'H-spiro[furan-3,1'-naphthalen]-4a'(5'H)-yl]methyl acetate | C24H29ClO9

[(2'S,3S,3'S,4a'S,5S,5'R,8a'S)-3'-Acetoxy-5'-(chloromethyl)-5-(3-furyl)-5'-hydroxy-2'-methyl-2,4'-dioxooctahydro-2'H-spiro[furan-3,1'-naphthalen]-4a'(5'H)-yl]methyl acetate

  • Molecular FormulaC24H29ClO9
  • Average mass496.935 Da
  • Monoisotopic mass496.150024 Da
  • ChemSpider ID9974126

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(2'S,3S,3'S,4a'S,5S,5'R,8a'S)-3'-Acetoxy-5'-(chlormethyl)-5-(3-furyl)-5'-hydroxy-2'-methyl-2,4'-dioxooctahydro-2'H-spiro[furan-3,1'-naphthalen]-4a'(5'H)-yl]methyl-acetat [German] [ACD/IUPAC Name]
[(2'S,3S,3'S,4a'S,5S,5'R,8a'S)-3'-Acetoxy-5'-(chloromethyl)-5-(3-furyl)-5'-hydroxy-2'-methyl-2,4'-dioxooctahydro-2'H-spiro[furan-3,1'-naphthalen]-4a'(5'H)-yl]methyl acetate [ACD/IUPAC Name]
Acétate de [(2'S,3S,3'S,4a'S,5S,5'R,8a'S)-3'-acétoxy-5'-(chlorométhyl)-5-(3-furyl)-5'-hydroxy-2'-méthyl-2,4'-dioxooctahydro-2'H-spiro[furan-3,1'-naphthalen]-4a'(5'H)-yl]méthyle [French] [ACD/IUPAC Name]
Spiro[furan-3(2H),1'(4'H)-naphthalene]-2,4'-dione, 3'-(acetyloxy)-4'a-[(acetyloxy)methyl]-5'-(chloromethyl)-5-(3-furanyl)decahydro-5'-hydroxy-2'-methyl-, (2'S,3S,3'S,4a'S,5S,5'R,8a'S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 653.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 348.8±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.00
ACD/KOC (pH 5.5): 397.11
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.00
ACD/KOC (pH 7.4): 397.10
Polar Surface Area: 129 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 360.3±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-015  (Modified Grain method)
    Subcooled liquid VP: 6.06E-013 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):  117
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -15.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3772
   Biowin2 (Non-Linear Model)     :   0.6715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8178
   Biowin6 (MITI Non-Linear Model):   0.2703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8592
 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):  8.08E-011 Pa (6.06E-013 mm Hg)
  Log Koa (Koawin est  ): 16.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+004 
       Octanol/air (Koa) model:  2.19E+004 
   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 = 137.8090 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5783
      Log Koc:  3.762 

 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 = 0.487 (BCF = 3.068)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+014  hours   (5.724E+012 days)
    Half-Life from Model Lake : 1.499E+015  hours   (6.245E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000151        1.86         1000       
   Water     36.3            4.32e+003    1000       
   Soil      63.6            8.64e+003    1000       
   Sediment  0.0972          3.89e+004    0          
     Persistence Time: 2.11e+003 hr

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