ChemSpider 2D Image | [4-[1-[4-(2-hydroxybenzoyl)oxyphenyl]-1-methyl-ethyl]phenyl] 2-hydroxybenzoate | C29H24O6

[4-[1-[4-(2-hydroxybenzoyl)oxyphenyl]-1-methyl-ethyl]phenyl] 2-hydroxybenzoate

  • Molecular FormulaC29H24O6
  • Average mass468.497 Da
  • Monoisotopic mass468.157288 Da
  • ChemSpider ID220840

More details:

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

2,2-Propandiyldi-4,1-phenylen-bis(2-hydroxybenzoat) [German] [ACD/IUPAC Name]
16527-05-2 [RN]
16580-06-6 [RN]
2-?hydroxy-?Benzoic acid 1,?1'-?[(1-?methylethylidene)?di-?4,?1-?phenylene] ester
4-{2-[4-(2-hydroxybenzoyloxy)phenyl]propan-2-yl}phenyl 2-hydroxybenzoate
BENZOIC ACID,2-HYDROXY-, 1,1'-[(1-METHYLETHYLIDENE)DI-4,1-PHENYLENE] ESTER
Bisphenol A disalicylate
CC(C1=CC=C(OC(C2=CC=CC=C2O)=O)C=C1)(C3=CC=C(OC(C4=CC=CC=C4O)=O)C=C3)C
DM-0705
MFCD29918514
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC73184 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 194.0±23.6 °C
    Index of Refraction: 1.637
    Molar Refractivity: 131.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.57
    ACD/LogD (pH 5.5): 6.95
    ACD/BCF (pH 5.5): 111478.75
    ACD/KOC (pH 5.5): 142343.14
    ACD/LogD (pH 7.4): 6.70
    ACD/BCF (pH 7.4): 63610.85
    ACD/KOC (pH 7.4): 81222.36
    Polar Surface Area: 93 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 366.4±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) =  8.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-012 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):  0.0003834
       log Kow used: 8.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.804E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.26  (KowWin est)
  Log Kaw used:  -8.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9206
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3342
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6790
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 16.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  1.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6869 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.182E+006
      Log Koc:  6.913 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.482E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.375  days   
  Kb Half-Life at pH 7:     123.752  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.087 (BCF = 1221)
       log Kow used: 8.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.54E+007  hours   (6.416E+005 days)
    Half-Life from Model Lake :  1.68E+008  hours   (6.999E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0464          3.79         1000       
   Water     1.86            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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