ChemSpider 2D Image | Sulochrin | C17H16O7

Sulochrin

  • Molecular FormulaC17H16O7
  • Average mass332.305 Da
  • Monoisotopic mass332.089600 Da
  • ChemSpider ID141044

More details:

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

2-(2,6-Dihydroxy-4-méthylbenzoyl)-5-hydroxy-3-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
519-57-3 [RN]
Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxy-, methyl ester [ACD/Index Name]
Methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate [ACD/IUPAC Name]
Methyl-2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
MFCD07370145
Sulochrin
2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxy-benzoic acid, methyl ester
2170800 [Beilstein]
5466-78-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00495 [DBID]
CHEBI:16159 [DBID]
S4570_SIGMA [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: 576.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 212.6±23.6 °C
Index of Refraction: 1.623
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 284.07
ACD/KOC (pH 5.5): 1918.85
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 12.94
ACD/KOC (pH 7.4): 87.40
Polar Surface Area: 113 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 241.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-012  (Modified Grain method)
    Subcooled liquid VP: 8.67E-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):  5.548
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.464E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -13.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3044
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6480
   Biowin6 (MITI Non-Linear Model):   0.4567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1236
 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):  1.16E-007 Pa (8.67E-010 mm Hg)
  Log Koa (Koawin est  ): 17.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  9.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6032 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2685
      Log Koc:  3.429 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.339E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.908  days   
  Kb Half-Life at pH 7:       1.640  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.827 (BCF = 67.13)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.31E+011  hours   (3.046E+010 days)
    Half-Life from Model Lake : 7.975E+012  hours   (3.323E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       1.44e-005       1.27         1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.75            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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