ChemSpider 2D Image | VH2800000 | C13H10O3

VH2800000

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID8366

More details:






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

1,3-Benzenediol Monobenzoate
1,3-Benzenediol, monobenzoate [ACD/Index Name]
136-36-7 [RN]
205-241-7 [EINECS]
3-Hydroxyphenyl benzoate [ACD/IUPAC Name]
3-Hydroxyphenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 3-hydroxyphényle [French] [ACD/IUPAC Name]
Benzoic Acid m-Hydroxyphenyl Ester
MFCD00020118 [MDL number]
resorcinol monobenzoate
More...

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

942E82KUWD [DBID]
440310_ALDRICH [DBID]
BRN 1873897 [DBID]
NSC 4807 [DBID]
NSC4807 [DBID]
UNII:942E82KUWD [DBID]
UNII-942E82KUWD [DBID]
ZINC00396112 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 379.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 166.2±15.9 °C
Index of Refraction: 1.615
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.79
ACD/KOC (pH 5.5): 1076.22
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.57
ACD/KOC (pH 7.4): 1056.41
Polar Surface Area: 47 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 171.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-006  (Modified Grain method)
    MP  (exp database):  133-135 deg C
    Subcooled liquid VP: 5.27E-005 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):  905.9
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1976.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0636
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9444  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5568
   Biowin6 (MITI Non-Linear Model):   0.5884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4480
 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):  0.00703 Pa (5.27E-005 mm Hg)
  Log Koa (Koawin est  ): 9.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2891 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2739
      Log Koc:  3.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.932E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.523  days   
  Kb Half-Life at pH 7:     135.233  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.275 (BCF = 18.83)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.395E+005  hours   (2.665E+004 days)
    Half-Life from Model Lake : 6.976E+006  hours   (2.907E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.024           7.07         1000       
   Water     18.7            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 739 hr




                    

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