ChemSpider 2D Image | Benzoresorcinol | C13H10O3

Benzoresorcinol

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID8254

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

Benzoresorcinol
(2,4-Dihydroxyphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2,4-Dihydroxyphenyl)(phenyl)methanone [ACD/IUPAC Name]
(2,4-Dihydroxyphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
131-56-6 [RN]
2,4-dihydroxy benzophenone
2,4-Dihydroxybenzophenone
205-029-4 [EINECS]
4-Benzoylresorcinol
Aduvex 12
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASL 23 [DBID]
NC 011 [DBID]
126217_ALDRICH [DBID]
37610_FLUKA [DBID]
BRN 1311566 [DBID]
C14215 [DBID]
Enamine_001926 [DBID]
HSDB 5617 [DBID]
NSC 38555 [DBID]
NSC38555 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 409.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 215.3±16.6 °C
Index of Refraction: 1.648
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.24
ACD/KOC (pH 5.5): 1676.81
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 129.50
ACD/KOC (pH 7.4): 964.10
Polar Surface Area: 58 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 164.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    MP  (exp database):  144 deg C
    Subcooled liquid VP: 2.27E-006 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):  413.4
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.614E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0121
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3868
   Biowin6 (MITI Non-Linear Model):   0.2917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0604
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2885
      Log Koc:  3.460 

 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 = 0.742 (BCF = 5.521)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.234E+007  hours   (1.347E+006 days)
    Half-Life from Model Lake : 3.528E+008  hours   (1.47E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000672        1.28         1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.264           3.24e+003    0          
     Persistence Time: 770 hr




                    

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