ChemSpider 2D Image | 2EQ5W5403J | C17H16O7

2EQ5W5403J

  • Molecular FormulaC17H16O7
  • Average mass332.305 Da
  • Monoisotopic mass332.089600 Da
  • ChemSpider ID10372

More details:

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

208-658-2 [EINECS]
2EQ5W5403J
2-Hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methylbenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methylbenzoic acid [ACD/IUPAC Name]
537-09-7 [RN]
Acide 2-hydroxy-4-[(2-hydroxy-4-méthoxy-6-méthylbenzoyl)oxy]-6-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methyl- [ACD/Index Name]
Evernic acid
[537-09-7] [RN]
2,6-Cresotic acid, 4-methoxy-, 4-ester with 6-methyl-β-resorcylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN-2227186 [DBID]
BRN 2227186 [DBID]
DivK1c_006742 [DBID]
KBio1_001686 [DBID]
NSC 81164 [DBID]
NSC81164 [DBID]
NSC-81164 [DBID]
SpecPlus_000646 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 531.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 194.6±23.6 °C
    Index of Refraction: 1.630
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 1.66
    ACD/KOC (pH 5.5): 6.47
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.61
    Polar Surface Area: 113 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 238.8±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-012  (Modified Grain method)
    Subcooled liquid VP: 3.52E-010 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):  4.404
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.534 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid
       Salicylic Acid-acid
       Salicylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.217E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4133
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8841
   Biowin6 (MITI Non-Linear Model):   0.7751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4081
 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):  4.69E-008 Pa (3.52E-010 mm Hg)
  Log Koa (Koawin est  ): 15.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.9 
       Octanol/air (Koa) model:  582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9016 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.6
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.859E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.316  days   
  Kb Half-Life at pH 7:      43.160  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.346E+009  hours   (1.394E+008 days)
    Half-Life from Model Lake :  3.65E+010  hours   (1.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00672         1.27         1000       
   Water     10.7            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  7.87            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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