ChemSpider 2D Image | Zeranol | C18H26O5


  • Molecular FormulaC18H26O5
  • Average mass322.396 Da
  • Monoisotopic mass322.178009 Da
  • ChemSpider ID2271133
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source

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

(3S,7R)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-on [German] [ACD/IUPAC Name]
(3S,7R)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one [ACD/IUPAC Name]
(3S,7R)-7,14,16-Trihydroxy-3-méthyl-3,4,5,6,7,8,9,10,11,12-décahydro-1H-2-benzoxacyclotétradécin-1-one [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R)- [ACD/Index Name]
2,4-Dihydroxy-6-(6α,10-dihydroxyundecyl)benzoic acid μ-lactone
200-835-2 [EINECS]
247-769-0 [EINECS]
26538-44-3 [RN]
6-(6,10-Dihydroxyundecyl)-β-resorcylic Acid μ-Lactone

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

2844 [DBID]
C14752 [DBID]
MK 188 [DBID]
MLS000081744 [DBID]
NCGC00037064-02 [DBID]
P 1496 [DBID]
SMR000060050 [DBID]
ZINC03831615 [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: 576.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 207.9±23.6 °C
    Index of Refraction: 1.536
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 832.95
    ACD/KOC (pH 5.5): 4281.51
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 606.44
    ACD/KOC (pH 7.4): 3117.20
    Polar Surface Area: 87 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 279.5±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) =  5.37
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  512.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.84E-013  (Modified Grain method)
        Subcooled liquid VP: 7.9E-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):  2.913
           log Kow used: 5.37 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  618.26 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.08E-013  atm-m3/mole
       Group Method:   2.50E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  9.961E-014 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.37  (KowWin est)
      Log Kaw used:  -11.355  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.725
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2133
       Biowin2 (Non-Linear Model)     :   0.9976
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8248  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7518  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5104
       Biowin6 (MITI Non-Linear Model):   0.3052
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1487
     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):  1.05E-008 Pa (7.9E-011 mm Hg)
      Log Koa (Koawin est  ): 16.725
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  285 
           Octanol/air (Koa) model:  1.3E+004 
       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 = 225.7180 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.569 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    :  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 = 3.432 (BCF = 2705)
           log Kow used: 5.37 (estimated)
     Volatilization from Water:
        Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.734E+009  hours   (4.056E+008 days)
        Half-Life from Model Lake : 1.062E+011  hours   (4.425E+009 days)
     Removal In Wastewater Treatment:
        Total removal:              86.41  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    85.67  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       0.0177          1.14         1000       
       Water     11.1            360          1000       
       Soil      61.5            720          1000       
       Sediment  27.4            3.24e+003    0          
         Persistence Time: 917 hr

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