ChemSpider 2D Image | FR-198248 | C9H10O5

FR-198248

  • Molecular FormulaC9H10O5
  • Average mass198.173 Da
  • Monoisotopic mass198.052826 Da
  • ChemSpider ID8009940

More details:

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

197316-54-4 [RN]
2,3,4-Trihydroxy-6-(hydroxymethyl)-5-methylbenzaldehyd [German] [ACD/IUPAC Name]
2,3,4-Trihydroxy-6-(hydroxyméthyl)-5-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
6ZL0C9ER7N
Benzaldehyde, 2,3,4-trihydroxy-6-(hydroxymethyl)-5-methyl- [ACD/Index Name]
FR-198248
2,3,4-trihydroxy-5-methyl-6-methylol-benzaldehyde
2,3,4-trihydroxy-6-(hydroxymethyl)-5-methylbenzaldehyde [ACD/IUPAC Name]
2,3,4-trihydroxy-6-(hydroxymethyl)-5-methyl-benzaldehyde
364342-83-6 [RN]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 419.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 221.7±23.8 °C
Index of Refraction: 1.719
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 54.49
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.14
Polar Surface Area: 98 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 89.1±3.0 dyne/cm
Molar Volume: 126.5±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-007 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):  6.347e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.736e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-019  atm-m3/mole
   Group Method:   4.88E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -16.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4987
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8735
   Biowin6 (MITI Non-Linear Model):   0.9003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9545
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 17.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  8.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.8430 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.08
      Log Koc:  1.382 

 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 = -0.504 (BCF = 0.313)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.72E+014  hours   (4.05E+013 days)
    Half-Life from Model Lake :  1.06E+016  hours   (4.418E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.14e-010       1.16         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr

Click to predict properties on the Chemicalize site


Advertisement