ChemSpider 2D Image | MFCD00525519 | C16H14O6

MFCD00525519

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID580321

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

4-(2-(2,4-DIHYDROXY-PHENYL)-2-OXO-ETHOXY)-BENZOIC ACID METHYL ESTER
4-[2-(2,4-Dihydroxyphényl)-2-oxoéthoxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate [ACD/IUPAC Name]
Methyl-4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoat [German] [ACD/IUPAC Name]
MFCD00525519
137987-92-9 [RN]
AC1LDGX9
AC1Q43HP
AGN-PC-0JUNGC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5445189 [DBID]
MLS000039944 [DBID]
SMR000048108 [DBID]
ZINC00407432 [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: 530.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 199.1±20.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.40
    ACD/KOC (pH 5.5): 1237.02
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 44.11
    ACD/KOC (pH 7.4): 367.69
    Polar Surface Area: 93 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 224.1±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  290.9
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-014  atm-m3/mole
   Group Method:   1.44E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.182E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -11.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1482
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7053
   Biowin6 (MITI Non-Linear Model):   0.6611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2339
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  84.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7706 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1025
      Log Koc:  3.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.436 (BCF = 2.732)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.856E+010  hours   (1.607E+009 days)
    Half-Life from Model Lake : 4.206E+011  hours   (1.753E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       1.27e-005       1.25         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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