ChemSpider 2D Image | (3,4-Dihydro-1(2H)-naphthalenylidenemethylene)di-4,1-phenylene diacetate | C27H24O4

(3,4-Dihydro-1(2H)-naphthalenylidenemethylene)di-4,1-phenylene diacetate

  • Molecular FormulaC27H24O4
  • Average mass412.477 Da
  • Monoisotopic mass412.167450 Da
  • ChemSpider ID171520

More details:

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

(3,4-Dihydro-1(2H)-naphthalenylidenemethylene)di-4,1-phenylene diacetate [ACD/IUPAC Name]
(3,4-Dihydro-1(2H)-naphthalinylidenmethylen)di-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
(3,4-Dihydronaphthalen-1(2H)-ylidenemethylene)di-4,1-phenylene diacetate
Diacétate de (3,4-dihydro-1(2H)-naphtalénylidèneméthylène)di-4,1-phénylène [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(3,4-dihydro-1(2H)-naphthalenylidene)methylene]bis-, diacetate [ACD/Index Name]
36415-57-3 [RN]
4-((4-(Acetyloxy)phenyl)(3,4-dihydro-1(2H)-naphthalenylidene)methyl)phenol acetate
4-((4-(Acetyloxy)phenyl)(3,4-dihydro-1(2H)-naphthalenylidene)methyl)phenol, acetate
bis(p-acetoxyphenyl)-1,2,3,4-tetrahydro-1-naphthylidenemethane
Bis(p-acetoxyphenyl)-1,2,3,4-tetrahydro-1-naphthylidene-methane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F 6278 [DBID]
F-6278 [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: 550.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 275.8±27.1 °C
Index of Refraction: 1.607
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 59249.48
ACD/KOC (pH 5.5): 90754.69
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 59249.48
ACD/KOC (pH 7.4): 90754.69
Polar Surface Area: 53 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 345.8±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2.81E-008 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):  0.01425
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -7.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9542
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2557
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4863
 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):  3.75E-006 Pa (2.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1313 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599976 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.673E+005
      Log Koc:  5.986 

 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 = 4.038 (BCF = 1.091e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+006  hours   (6.102E+004 days)
    Half-Life from Model Lake : 1.598E+007  hours   (6.657E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.000258        0.0139       1000       
   Water     3.53            900          1000       
   Soil      33.5            1.8e+003     1000       
   Sediment  62.9            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

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