ChemSpider 2D Image | cyclofenil | C23H24O4

cyclofenil

  • Molecular FormulaC23H24O4
  • Average mass364.434 Da
  • Monoisotopic mass364.167450 Da
  • ChemSpider ID2795

More details:

Featured data source
The Merck Index Online

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

(cyclohexylidenemethanediyl)dibenzene-4,1-diyl diacetate
(Cyclohexylidenemethylene)di-4,1-phenylene diacetate [ACD/IUPAC Name]
(Cyclohexylidenmethylen)di-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
220-089-1 [EINECS]
225-972-5 [EINECS]
2624-43-3 [RN]
4-(Cyclohexylidenemethylene)-bis-phenol
4,4'-Cyclohexylidenemethylenediphenol
4,4'-Diacetoxybenzhydrylidenecyclohexane
4-[[4-(Acetyloxy)phenyl]cyclohexylidenemethyl]phenol Acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2258 [DBID]
F 6060 [DBID]
GO7550000 [DBID]
J468V64WZ1 [DBID]
AI3-52271 [DBID]
BRN 2014687 [DBID]
D003506 [DBID]
D01281 [DBID]
F 6066 [DBID]
F-6066 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Estrogen and Related Receptors Tocris Bioscience 3999
      Non-steroidal selective estrogen receptor modulator (SERM). Displays higher affinity for estrogen receptor ? (ER?) than for ER?. Tocris Bioscience 3999
      Non-steroidal selective estrogen receptor modulator (SERM). Displays higher affinity for estrogen receptor beta (ERbeta) than for ERalpha. Tocris Bioscience 3999
      Nuclear Receptors Tocris Bioscience 3999
      Selective estrogen receptor modulator (SERM) Tocris Bioscience 3999

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 254.8±23.0 °C
Index of Refraction: 1.573
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5946.92
ACD/KOC (pH 5.5): 17507.75
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5946.92
ACD/KOC (pH 7.4): 17507.75
Polar Surface Area: 53 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 315.9±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):  440.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-008  (Modified Grain method)
    MP  (exp database):  135.5 deg C
    Subcooled liquid VP: 8.32E-007 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):  0.1311
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -5.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9224
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4806
   Biowin6 (MITI Non-Linear Model):   0.2849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3429
 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):  0.000111 Pa (8.32E-007 mm Hg)
  Log Koa (Koawin est  ): 11.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4023 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.534E+004
      Log Koc:  4.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.139E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.938  days   
  Kb Half-Life at pH 7:      19.380  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.436 (BCF = 2727)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.462E+004  hours   (1026 days)
    Half-Life from Model Lake : 2.688E+005  hours   (1.12E+004 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       0.000707        0.0255       1000       
   Water     8.39            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  41.6            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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