ChemSpider 2D Image | 2,4,6-Trihydroxy-5-(3-methylbutanoyl)isophthalaldehyde | C13H14O6

2,4,6-Trihydroxy-5-(3-methylbutanoyl)isophthalaldehyde

  • Molecular FormulaC13H14O6
  • Average mass266.247 Da
  • Monoisotopic mass266.079041 Da
  • ChemSpider ID9768921

More details:

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

1,3-Benzenedicarboxaldehyde, 2,4,6-trihydroxy-5-(3-methyl-1-oxobutyl)- [ACD/Index Name]
2,4,6-trihydroxy-5-(3-methylbutanoyl)benzene-1,3-dicarbaldehyde
2,4,6-Trihydroxy-5-(3-méthylbutanoyl)isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-(3-methylbutanoyl)isophthalaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-(3-methylbutanoyl)isophthalaldehyde [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL427087/
jensenone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 357.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 184.3±24.4 °C
Index of Refraction: 1.652
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 5.04
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 189.5±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.9338
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-013  atm-m3/mole
   Group Method:   1.90E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -10.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5443
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0528
   Biowin6 (MITI Non-Linear Model):   0.9523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6325
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 16.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.9382 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.71
      Log Koc:  1.679 

 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 = 2.871 (BCF = 743.8)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.976E+009  hours   (1.24E+008 days)
    Half-Life from Model Lake : 3.247E+010  hours   (1.353E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000204        1.06         1000       
   Water     7.67            360          1000       
   Soil      55.6            720          1000       
   Sediment  36.8            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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