ChemSpider 2D Image | ?-Zearalenol | C18H24O5

?-Zearalenol

  • Molecular FormulaC18H24O5
  • Average mass320.380 Da
  • Monoisotopic mass320.162384 Da
  • ChemSpider ID4941916
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,7S,11E)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-on [German] [ACD/IUPAC Name]
(3S,7S,11E)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one [ACD/IUPAC Name]
(3S,7S,11E)-7,14,16-Trihydroxy-3-méthyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotétradécin-1-one [French] [ACD/IUPAC Name]
?-Zearalenol
1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (3S,7S,11E)- [ACD/Index Name]
2,4-Dihydroxy-6-(6β,10-dihydroxy-trans-1-undecenyl)benzoic acid μ-lactone
200-835-2 [EINECS]
b-Zearalenol
β-Zearalenol
MFCD00151078
More...

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

35E809PP7O [DBID]
3653579 [DBID]
AIDS181738 [DBID]
AIDS-181738 [DBID]
C14751 [DBID]
MLS000055555 [DBID]
SMR000060067 [DBID]
UNII:35E809PP7O [DBID]
UNII-35E809PP7O [DBID]
Z2000_SIGMA [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 217.9±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 908.32
ACD/KOC (pH 5.5): 4546.92
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 478.12
ACD/KOC (pH 7.4): 2393.39
Polar Surface Area: 87 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 272.8±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-013  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  36.58
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  525.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-014  atm-m3/mole
   Group Method:   6.58E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.938E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -11.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1595
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9041  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5648
   Biowin6 (MITI Non-Linear Model):   0.3059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2435
 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):  9.47E-009 Pa (7.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  317 
       Octanol/air (Koa) model:  1.66E+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 = 279.2919 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.574 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  4244
      Log Koc:  3.628 

 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 = 2.452 (BCF = 283.2)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.35E+010  hours   (9.791E+008 days)
    Half-Life from Model Lake : 2.563E+011  hours   (1.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0112          0.631        1000       
   Water     17              360          1000       
   Soil      80.4            720          1000       
   Sediment  2.63            3.24e+003    0          
     Persistence Time: 714 hr




                    

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