ChemSpider 2D Image | 4-(2-{2-Acetoxy-5-[2-(4-acetoxyphenyl)-2-propanyl]phenyl}-2-propanyl)phenyl acetate | C30H32O6

4-(2-{2-Acetoxy-5-[2-(4-acetoxyphenyl)-2-propanyl]phenyl}-2-propanyl)phenyl acetate

  • Molecular FormulaC30H32O6
  • Average mass488.572 Da
  • Monoisotopic mass488.219879 Da
  • ChemSpider ID1400020

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

4-(2-{2-Acetoxy-5-[2-(4-acetoxyphenyl)-2-propanyl]phenyl}-2-propanyl)phenyl acetate [ACD/IUPAC Name]
4-(2-{2-Acetoxy-5-[2-(4-acetoxyphenyl)-2-propanyl]phenyl}-2-propanyl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(2-{2-acétoxy-5-[2-(4-acétoxyphényl)-2-propanyl]phényl}-2-propanyl)phényle [French] [ACD/IUPAC Name]
Phenol, 2,4-bis[1-[4-(acetyloxy)phenyl]-1-methylethyl]-, acetate [ACD/Index Name]
((4-acetoxy-1,3-phenylene)bis(propane-2,2-diyl))bis(4,1-phenylene) diacetate
[4-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
4-[1-(2-(acetyloxy)-5-{1-[4-(acetyloxy)phenyl]-1-methylethyl}phenyl)-1-methylethyl]phenyl acetate
96377-82-1 [RN]
AC1LWNKA
AGN-PC-0K93J8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-928/11796002 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 242.3±30.2 °C
Index of Refraction: 1.550
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20565.67
ACD/KOC (pH 5.5): 42553.36
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20565.67
ACD/KOC (pH 7.4): 42553.36
Polar Surface Area: 79 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 428.9±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-011  (Modified Grain method)
    Subcooled liquid VP: 4.07E-009 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):  0.006316
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00061323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.919E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -8.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6696
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1159  (months      )
   Biowin4 (Primary Survey Model) :   3.5228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5183
   Biowin6 (MITI Non-Linear Model):   0.1208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9236
 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):  5.43E-007 Pa (4.07E-009 mm Hg)
  Log Koa (Koawin est  ): 14.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53 
       Octanol/air (Koa) model:  26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0577 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.683E+006
      Log Koc:  6.939 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.112E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.578  days   
  Kb Half-Life at pH 7:      25.779  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.923 (BCF = 8380)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.602E+006  hours   (2.334E+005 days)
    Half-Life from Model Lake : 6.112E+007  hours   (2.547E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.0648          18.3         1000       
   Water     2.62            1.44e+003    1000       
   Soil      45.6            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 4.6e+003 hr




                    

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