Found 590 results

Search term: MF = 'C_{23}H_{26}O_{5}'
ChemSpider 2D Image | (6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione | C23H26O5

(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione

  • Molecular FormulaC23H26O5
  • Average mass382.449 Da
  • Monoisotopic mass382.178009 Da
  • ChemSpider ID4953565

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromen-6,8(6aH)-dion [German] [ACD/IUPAC Name]
(6aR,9R,9aR)-9-Acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione [ACD/IUPAC Name]
(6aR,9R,9aR)-9-Acétyl-3-[(1E,3E,5S)-3,5-diméthyl-1,3-heptadién-1-yl]-6a-méthyl-9,9a-dihydro-6H-furo[2,3-h]isochromène-6,8(6aH)-dione [French] [ACD/IUPAC Name]
6H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 9-acetyl-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-9,9a-dihydro-6a-methyl-, (6aR,9R,9aR)- [ACD/Index Name]
(6AR,9R,9AR)-9-ACETYL-3-[(1E,3E,5S)-3,5-DIMETHYLHEPTA-1,3-DIEN-1-YL]-6A-METHYL-6H,6AH,8H,9H,9AH-FURO[2,3-H]ISOCHROMENE-6,8-DIONE
(6AR,9R,9AR)-9-ACETYL-3-[(1E,3E,5S)-3,5-DIMETHYLHEPTA-1,3-DIEN-1-YL]-6A-METHYL-9H,9AH-FURO[2,3-H]ISOCHROMENE-6,8-DIONE
(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofur[2,3-h]isochromene-6,8-quinone
(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
53014-38-3 [RN]
6H-Furo(2,3-h)-2-benzopyran-6,8(6aH)-dione, 9acetyl-3-((1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl)-9-9a-dihydro-6a-methyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS092931 [DBID]
AIDS-092931 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 264.0±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.20
ACD/KOC (pH 5.5): 507.02
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.17
ACD/KOC (pH 7.4): 506.61
Polar Surface Area: 70 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 320.9±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  1.575
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2220
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2284  (months      )
   Biowin4 (Primary Survey Model) :   3.3173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2673
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 11.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.9480 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.112 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.170002 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.624 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  360
      Log Koc:  2.556 

 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 = 2.363 (BCF = 230.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+006  hours   (1.112E+005 days)
    Half-Life from Model Lake : 2.912E+007  hours   (1.213E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00924         0.347        1000       
   Water     13.1            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  3.75            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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