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ChemSpider 2D Image | 2,3,4-Trihydroxy-6-(hydroxymethyl)benzaldehyde | C8H8O5

2,3,4-Trihydroxy-6-(hydroxymethyl)benzaldehyde

  • Molecular FormulaC8H8O5
  • Average mass184.146 Da
  • Monoisotopic mass184.037170 Da
  • ChemSpider ID14249

More details:



Featured data source



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

1403-56-1 [RN]
2,3,4-Trihydroxy-6-(hydroxymethyl)benzaldehyd [German] [ACD/IUPAC Name]
2,3,4-Trihydroxy-6-(hydroxymethyl)benzaldehyde [ACD/IUPAC Name]
2,3,4-Trihydroxy-6-(hydroxyméthyl)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2,3,4-trihydroxy-6- (hydroxymethyl)-
Benzaldehyde, 2,3,4-trihydroxy-6-(hydroxymethyl)- [ACD/Index Name]
4-08-00-03351 [Beilstein]
Benzaldehyde, 2,3,4-trihydroxy-6-(hydroxymethyl)- (9CI)
Fomecin
fomecin A
More...

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

BRN 2693556 [DBID]
NSC 73231 [DBID]
NSC73231 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 423.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 224.2±23.8 °C
Index of Refraction: 1.755
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.87
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.05
Polar Surface Area: 98 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 102.8±3.0 dyne/cm
Molar Volume: 110.2±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-008  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  2.189e+005
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   7.69E-019  atm-m3/mole
   Group Method:   4.55E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -16.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4507
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1437  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0272  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8820
   Biowin6 (MITI Non-Linear Model):   0.9182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2308
 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):  5.89E-005 Pa (4.42E-007 mm Hg)
  Log Koa (Koawin est  ): 17.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0509 
       Octanol/air (Koa) model:  2.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.7070 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.27
      Log Koc:  1.154 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+015  hours   (4.305E+013 days)
    Half-Life from Model Lake : 1.127E+016  hours   (4.696E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.83e-011       1.16         1000       
   Water     37.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 591 hr




                    

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