ChemSpider 2D Image | Ascofuranone | C23H29ClO5

Ascofuranone

  • Molecular FormulaC23H29ClO5
  • Average mass420.926 Da
  • Monoisotopic mass420.170349 Da
  • ChemSpider ID4939184
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

38462-04-3 [RN]
3-Chlor-5-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-4,6-dihydroxy-2-methylbenzaldehyd [German] [ACD/IUPAC Name]
3-Chloro-5-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-4,6-dihydroxy-2-methylbenzaldehyde [ACD/IUPAC Name]
3-Chloro-5-{(2E,6E)-7-[(2S)-5,5-diméthyl-4-oxotétrahydro-2-furanyl]-3-méthyl-2,6-octadién-1-yl}-4,6-dihydroxy-2-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
3-chloro-5-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl}-4,6-dihydroxy-2-methylbenzaldehyde
Ascofuranone
Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3-methyl-7-[(2S)-tetrahydro-5,5-dimethyl-4-oxo-2-furanyl]-2,6-octadien-1-yl]- [ACD/Index Name]
3-Chloro-5-[(E)-7-((S)-5,5-dimethyl-4-oxo-tetrahydro-furan-2-yl)-3-methyl-octa-2,6-dienyl]-4,6-dihydroxy-2-methyl-benzaldehyde
Ascofuranon
Benzaldehyde, 3-chloro-4,6-dihydroxy-2-methyl-5-(3-methyl-7-(tetrahydro-5,5-dimethyl-4-oxo-2-furanyl)-2,6-octadienyl)-, (S-(E,E))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I31EFB9515 [DBID]
UNII:I31EFB9515 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 581.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 305.3±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9322.31
ACD/KOC (pH 5.5): 23164.37
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 763.78
ACD/KOC (pH 7.4): 1897.85
Polar Surface Area: 84 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 348.6±3.0 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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 2.82E-011 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):  0.01572
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.673E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -11.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4659
   Biowin2 (Non-Linear Model)     :   0.3922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8045  (months      )
   Biowin4 (Primary Survey Model) :   3.0286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3235
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2530
 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):  3.76E-009 Pa (2.82E-011 mm Hg)
  Log Koa (Koawin est  ): 18.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  798 
       Octanol/air (Koa) model:  3.19E+005 
   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 = 399.9443 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.255 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   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    :  1.214E+004
      Log Koc:  4.084 

 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 = 4.475 (BCF = 2.983e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+010  hours   (5.066E+008 days)
    Half-Life from Model Lake : 1.326E+011  hours   (5.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.00189         0.213        1000       
   Water     1.69            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  64.8            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

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