ChemSpider 2D Image | 5-Chloro-2,4-dihydroxybenzaldehyde | C7H5ClO3

5-Chloro-2,4-dihydroxybenzaldehyde

  • Molecular FormulaC7H5ClO3
  • Average mass172.566 Da
  • Monoisotopic mass171.992722 Da
  • ChemSpider ID10678163

More details:

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

131088-02-3 [RN]
5-Chlor-2,4-dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
5-Chloro-2,4-dihydroxybenzaldehyde [ACD/IUPAC Name]
5-Chloro-2,4-dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-chloro-2,4-dihydroxy- [ACD/Index Name]
2,4 dihydroxy-5-chlorobenzaldehyde
2,4 -dihydroxy-5-chlorobenzaldehyde
2,4-dihydroxy-5-chlorobenzaldehyde
5-chloro-2, 4dihydroxybenzaldehyde
5-chloro-2, 4-dihydroxybenzaldehyde
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 332.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 155.1±22.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 41.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 50.24
    ACD/KOC (pH 5.5): 538.33
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 2.77
    ACD/KOC (pH 7.4): 29.66
    Polar Surface Area: 58 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 109.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  3180
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-010  atm-m3/mole
   Group Method:   3.62E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9992
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7612
   Biowin6 (MITI Non-Linear Model):   0.7834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5270
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 10.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.00653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9277 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.972 (BCF = 9.373)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.655E+006  hours   (2.356E+005 days)
    Half-Life from Model Lake : 6.169E+007  hours   (2.571E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00123         3.57         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0971          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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