Found 156 results

Search term: MF = 'C_{24}H_{36}O_{7}'

ChemSpider 2D Image | [(1S,5S,6S,8R)-8-Acetoxy-5-(1,3-dihydroxy-3-methyl-4-penten-1-yl)-1,5,6-trimethyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalenyl]methyl acetate | C24H36O7

[(1S,5S,6S,8R)-8-Acetoxy-5-(1,3-dihydroxy-3-methyl-4-penten-1-yl)-1,5,6-trimethyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalenyl]methyl acetate

  • Molecular FormulaC24H36O7
  • Average mass436.538 Da
  • Monoisotopic mass436.246094 Da
  • ChemSpider ID10018585
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

[(1S,5S,6S,8R)-8-Acetoxy-5-(1,3-dihydroxy-3-methyl-4-penten-1-yl)-1,5,6-trimethyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalenyl]methyl acetate [ACD/IUPAC Name]
[(1S,5S,6S,8R)-8-Acetoxy-5-(1,3-dihydroxy-3-methyl-4-penten-1-yl)-1,5,6-trimethyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphthalinyl]methyl-acetat [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, 8-(acetyloxy)-1-[(acetyloxy)methyl]-5-(1,3-dihydroxy-3-methyl-4-penten-1-yl)-3,4,5,6,7,8-hexahydro-1,5,6-trimethyl-, (1S,5S,6S,8R)- [ACD/Index Name]
Acétate de [(1S,5S,6S,8R)-8-acétoxy-5-(1,3-dihydroxy-3-méthyl-4-pentén-1-yl)-1,5,6-triméthyl-2-oxo-1,2,3,4,5,6,7,8-octahydro-1-naphtalényl]méthyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL496237/
LEUCASPERONE B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 180.5±23.6 °C
Index of Refraction: 1.529
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.85
ACD/KOC (pH 5.5): 1127.23
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.85
ACD/KOC (pH 7.4): 1127.23
Polar Surface Area: 110 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 373.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-010 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):  2.688
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.184E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5018
   Biowin2 (Non-Linear Model)     :   0.6139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0160  (months      )
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7359
   Biowin6 (MITI Non-Linear Model):   0.3234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1750
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  1.49E+003 
   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 = 171.1826 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 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    :  18.27
      Log Koc:  1.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.066E-002  L/mol-sec
  Kb Half-Life at pH 8:     113.534  days   
  Kb Half-Life at pH 7:       3.108  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.850 (BCF = 70.83)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+011  hours   (6.186E+009 days)
    Half-Life from Model Lake :  1.62E+012  hours   (6.748E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000447        1.06         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.517           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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