ChemSpider 2D Image | Diphenolic acid | C17H18O4

Diphenolic acid

  • Molecular FormulaC17H18O4
  • Average mass286.322 Da
  • Monoisotopic mass286.120514 Da
  • ChemSpider ID60518

More details:

Featured data source
The Merck Index Online

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

126-00-1 [RN]
204-763-2 [EINECS]
2SIZ2CO5L3
4,4-Bis(4-hydroxyphenyl)pentanoic acid [ACD/IUPAC Name]
4,4-Bis(4-hydroxyphenyl)pentansäure [German] [ACD/IUPAC Name]
4,4-bis(4-hydroxyphenyl)valeric acid
4,4-BIS(PARA-HYDROXYPHENYL)VALERIC ACID
4,4-Bis(p-hydroxyphenyl)valeric acid
Acide 4,4-bis(4-hydroxyphényl)pentanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl- [ACD/Index Name]
More...

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

MFCD00002800 [DBID]
B47707_ALDRICH [DBID]
C14294 [DBID]
NCGC00013399 [DBID]
NCGC00090748-01 [DBID]
NCI60_003095 [DBID]
NCIOpen2_002054 [DBID]
NCIStruc1_000380 [DBID]
NCIStruc2_000328 [DBID]
NSC 3371 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 507.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 274.5±23.8 °C
Index of Refraction: 1.612
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 17.71
ACD/KOC (pH 5.5): 150.22
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.36
Polar Surface Area: 78 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 227.2±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-010  (Modified Grain method)
    MP  (exp database):  171.5 deg C
    Subcooled liquid VP: 9.98E-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):  177.7
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  491.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.466E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -14.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7316
   Biowin2 (Non-Linear Model)     :   0.4207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4025
   Biowin6 (MITI Non-Linear Model):   0.1993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0590
 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):  1.33E-006 Pa (9.98E-009 mm Hg)
  Log Koa (Koawin est  ): 17.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  1.63E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2051 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.393E+004
      Log Koc:  4.144 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+013  hours   (4.566E+011 days)
    Half-Life from Model Lake : 1.196E+014  hours   (4.981E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.03e-007       3.08         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.578           3.24e+003    0          
     Persistence Time: 783 hr

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