ChemSpider 2D Image | MFCD00045821 | C17H16O6

MFCD00045821

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID16476

More details:






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

2581-36-4 [RN]
3,3'-methanediylbis(6-hydroxy-5-methylbenzoic acid)
3,3'-Methylenbis(6-hydroxy-5-methylbenzoesäure) [German] [ACD/IUPAC Name]
3,3'-Methylenebis(6-hydroxy-5-methylbenzoic acid) [ACD/IUPAC Name]
5,5'-methylenebis(2-hydroxy-3-methylbenzoic acid)
5,5'-Methylenedi-2,3-cresotic acid
Acide 3,3'-méthylènebis(6-hydroxy-5-méthylbenzoïque) [French] [ACD/IUPAC Name]
Benzoic acid, 3,3'-methylenebis[6-hydroxy-5-methyl- [ACD/Index Name]
MFCD00045821
2,3-Cresotic acid, 5,5'-methylenedi-
More...

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

S3D8KC88KC [DBID]
AIDS030652 [DBID]
AIDS-030652 [DBID]
BRN 3433298 [DBID]
NSC 408488 [DBID]
NSC 623548 [DBID]
NSC408488 [DBID]
NSC623548 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 560.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 306.8±26.6 °C
Index of Refraction: 1.664
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 223.3±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 3.82E-011 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):  0.6018
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-015  atm-m3/mole
   Group Method:   1.20E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -12.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3463
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7136
   Biowin6 (MITI Non-Linear Model):   0.5575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2816
 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):  5.09E-009 Pa (3.82E-011 mm Hg)
  Log Koa (Koawin est  ): 18.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  589 
       Octanol/air (Koa) model:  6.03E+005 
   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 =   7.2771 E-12 cm3/molecule-sec
      Half-Life =     1.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.638 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    :  3.65E+004
      Log Koc:  4.562 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+011  hours   (1.069E+010 days)
    Half-Life from Model Lake : 2.798E+012  hours   (1.166E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.000678        35.3         1000       
   Water     4.88            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  38.3            8.1e+003     0          
     Persistence Time: 2.89e+003 hr




                    

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