ChemSpider 2D Image | (E)-ascladiol | C7H8O4

(E)-ascladiol

  • Molecular FormulaC7H8O4
  • Average mass156.136 Da
  • Monoisotopic mass156.042252 Da
  • ChemSpider ID4945136

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(2-Hydroxyethyliden)-4-(hydroxymethyl)-2(5H)-furanon [German] [ACD/IUPAC Name]
(5E)-5-(2-Hydroxyethylidene)-4-(hydroxymethyl)-2(5H)-furanone [ACD/IUPAC Name]
(5E)-5-(2-Hydroxyéthylidène)-4-(hydroxyméthyl)-2(5H)-furanone [French] [ACD/IUPAC Name]
(E)-ascladiol
2(5H)-Furanone, 5-(2-hydroxyethylidene)-4-(hydroxymethyl)-, (5E)- [ACD/Index Name]
81183-44-0 [RN]
ASCLADIOL, (E)-
(E)-ascladiol
(5E)-5-(2-hydroxyethylidene)-4-(hydroxymethyl)furan-2-one
(5E)-5-(2-hydroxyethylidene)-4-(hydroxymethyl)furan-2(5H)-one
More...

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

2R4H5L9HF9 [DBID]
UNII:2R4H5L9HF9 [DBID]
  • Miscellaneous

    • Chemical Class:

      A butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-fr ee preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. ChEBI CHEBI:145112

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

Density: 1.5±0.1 g/cm3
Boiling Point: 440.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 191.7±15.3 °C
Index of Refraction: 1.687
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.65
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.65
Polar Surface Area: 67 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 87.1±3.0 dyne/cm
Molar Volume: 100.8±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-007  (Modified Grain method)
    Subcooled liquid VP: 2.69E-006 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):  1e+006
       log Kow used: -1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1649
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3143  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1103  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0248
   Biowin6 (MITI Non-Linear Model):   0.9673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1784
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 5.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  1.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8180 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.244E+005  hours   (3.018E+004 days)
    Half-Life from Model Lake : 7.902E+006  hours   (3.293E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0341          0.615        1000       
   Water     36.9            208          1000       
   Soil      63              416          1000       
   Sediment  0.0639          1.87e+003    0          
     Persistence Time: 329 hr

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