ChemSpider 2D Image | [(2-Methyl-4-methylenecyclohexylidene)methylene]di-4,1-phenylene diacetate | C25H26O4

[(2-Methyl-4-methylenecyclohexylidene)methylene]di-4,1-phenylene diacetate

  • Molecular FormulaC25H26O4
  • Average mass390.471 Da
  • Monoisotopic mass390.183105 Da
  • ChemSpider ID171519

More details:

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

[(2-Methyl-4-methylencyclohexyliden)methylen]di-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
[(2-Methyl-4-methylenecyclohexylidene)methylene]di-4,1-phenylene diacetate [ACD/IUPAC Name]
Diacétate de [(2-méthyl-4-méthylènecyclohexylidène)méthylène]di-4,1-phénylène [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(2-methyl-4-methylenecyclohexylidene)methylene]bis-, diacetate [ACD/Index Name]
36415-56-2 [RN]
4-((4-(Acetyloxy)phenyl)(2-methyl-4-methylenecyclohexylidene)methyl)phenol acetate
4-((4-(Acetyloxy)phenyl)(2-methyl-4-methylenecyclohexylidene)methyl)phenol, acetate
Bis(p-acetoxyphenyl)-2-methyl-4-methylidene-cyclohexylidene-methane
Phenol, 4-((4-(acetyloxy)phenyl)(2-methyl-4-methylenecyclohexylidene)methyl)-, acetate

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

F 6255 [DBID]
F-6225 [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: 531.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 265.0±25.7 °C
Index of Refraction: 1.580
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21882.00
ACD/KOC (pH 5.5): 44485.66
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21882.00
ACD/KOC (pH 7.4): 44485.66
Polar Surface Area: 53 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 337.2±5.0 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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-008  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  0.0178
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.763E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -5.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9100
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3889
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2900
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.2655 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1065.899902 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.548 Min
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.285E+005
      Log Koc:  5.359 

 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 = 4.074 (BCF = 1.185e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+004  hours   (685.8 days)
    Half-Life from Model Lake : 1.797E+005  hours   (7488 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.000463        0.0254       1000       
   Water     3.37            900          1000       
   Soil      33              1.8e+003     1000       
   Sediment  63.7            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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