ChemSpider 2D Image | F-6103 | C24H26O4

F-6103

  • Molecular FormulaC24H26O4
  • Average mass378.461 Da
  • Monoisotopic mass378.183105 Da
  • ChemSpider ID28394

More details:

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

[(2-Methylcyclohexyliden)methylen]di-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
[(2-Methylcyclohexylidene)methylene]di-4,1-phenylene diacetate [ACD/IUPAC Name]
21327-74-2 [RN]
Diacétate de [(2-méthylcyclohexylidène)méthylène]di-4,1-phénylène [French] [ACD/IUPAC Name]
F-6103
Phenol, 4,4'-[(2-methylcyclohexylidene)methylene]bis-, diacetate [ACD/Index Name]
Phenol, 4-[[4-(acetyloxy)phenyl](2-methylcyclohexylidene)methyl]-, acetate
4-((4-(Acetyloxy)phenyl)(2-methylcyclohexylidene)methyl)phenol acetate
4-((4-(Acetyloxy)phenyl)(2-methylcyclohexylidene)methyl)phenol, diacetate
bis(p-acetoxyphenyl)-2-methylcyclohexylidenemethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06GX11S62L [DBID]
UNII:06GX11S62L [DBID]
BRN 2676082 [DBID]
F 6103 [DBID]
NSC 88913 [DBID]
NSC88913 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 513.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 255.8±23.0 °C
Index of Refraction: 1.561
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14178.80
ACD/KOC (pH 5.5): 32608.54
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14178.80
ACD/KOC (pH 7.4): 32608.54
Polar Surface Area: 53 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 335.9±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-008  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  0.04734
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.187E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -5.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9157
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4320
   Biowin6 (MITI Non-Linear Model):   0.1582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2630
 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):  6.93E-005 Pa (5.2E-007 mm Hg)
  Log Koa (Koawin est  ): 11.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  0.0615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8070 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 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): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.411E+005
      Log Koc:  5.149 

 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 = 3.757 (BCF = 5719)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.892E+004  hours   (788.4 days)
    Half-Life from Model Lake : 2.066E+005  hours   (8608 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000554        0.0255       1000       
   Water     5.2             900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  55.6            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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