ChemSpider 2D Image | Zearalanone | C18H24O5


  • Molecular FormulaC18H24O5
  • Average mass320.380 Da
  • Monoisotopic mass320.162384 Da
  • ChemSpider ID97115
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecin-1,7(8H)-dion [German] [ACD/IUPAC Name]
(3S)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione [ACD/IUPAC Name]
(3S)-14,16-Dihydroxy-3-méthyl-3,4,5,6,9,10,11,12-octahydro-1H-2-benzoxacyclotétradécine-1,7(8H)-dione [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10,11,12-octahydro-14,16-dihydroxy-3-methyl-, (3S)- [ACD/Index Name]
5975-78-0 [RN]
Zearalanone [Wiki]

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

AN-512/13264034 [DBID]
C14754 [DBID]
MLS000069626 [DBID]
MLS000097900 [DBID]
P 1502 [DBID]
SMR000058193 [DBID]
ZINC03957079 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 576.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 209.2±23.6 °C
Index of Refraction: 1.526
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.32
ACD/KOC (pH 5.5): 2711.14
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 283.74
ACD/KOC (pH 7.4): 1747.07
Polar Surface Area: 84 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 279.1±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-012  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  2.53
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-012  atm-m3/mole
   Group Method:   8.68E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.899E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0623
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4606
   Biowin6 (MITI Non-Linear Model):   0.3088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4154
 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):  4.33E-008 Pa (3.25E-010 mm Hg)
  Log Koa (Koawin est  ): 15.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.2 
       Octanol/air (Koa) model:  385 
   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 = 220.3372 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7931
      Log Koc:  3.899 

 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 = 3.038 (BCF = 1092)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.274E+008  hours   (3.864E+007 days)
    Half-Life from Model Lake : 1.012E+010  hours   (4.216E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0162          1.16         1000       
   Water     10.4            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 1.73e+003 hr


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