ChemSpider 2D Image | 2-(2,4-Dihydroxybenzoyl)benzoic acid | C14H10O5

2-(2,4-Dihydroxybenzoyl)benzoic acid

  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID195932

More details:

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

2-(2,4-Dihydroxybenzoyl)benzoesäure [German] [ACD/IUPAC Name]
2-(2,4-Dihydroxybenzoyl)benzoic acid [ACD/IUPAC Name]
2-(2',4'-DIHYDROXYBENZOYL)BENZOIC ACID
2513-33-9 [RN]
Acide 2-(2,4-dihydroxybenzoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(2,4-dihydroxybenzoyl)- [ACD/Index Name]
1794883-65-0 [RN]
2-(2,4-Dihydroxy-benzoyl)-benzoic acid
2-(2,4-DIHYDROXYBENZOYL)BENZOICACID
2,4-Dihydroxy-2′-carboxybenzophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

63XZ9244E2 [DBID]
NSC14699 [DBID]
NSC50144 [DBID]
UNII:63XZ9244E2 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 555.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 304.0±21.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.75
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 74.1±3.0 dyne/cm
    Molar Volume: 176.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  590
       log Kow used: 2.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  520 mg/L (21 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0295e+005 mg/L
    Wat Sol (Exper. database match) =  520.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -13.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0399
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6246
   Biowin6 (MITI Non-Linear Model):   0.5417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2032
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 16.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  3.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  258
      Log Koc:  2.412 

 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: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.765E+012  hours   (7.355E+010 days)
    Half-Life from Model Lake : 1.926E+013  hours   (8.024E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.07e-006       1.28         1000       
   Water     18.7            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 753 hr

    Click to predict properties on the Chemicalize site


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