ChemSpider 2D Image | 2,3-Dichloro-6-hydroxy-5-methoxybenzaldehyde | C8H6Cl2O3

2,3-Dichloro-6-hydroxy-5-methoxybenzaldehyde

  • Molecular FormulaC8H6Cl2O3
  • Average mass221.037 Da
  • Monoisotopic mass219.969406 Da
  • ChemSpider ID833146

More details:

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

2,3-Dichlor-6-hydroxy-5-methoxybenzaldehyd [German] [ACD/IUPAC Name]
2,3-Dichloro-6-hydroxy-5-methoxybenzaldehyde [ACD/IUPAC Name]
2,3-Dichloro-6-hydroxy-5-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
637728-11-1 [RN]
Benzaldehyde, 2,3-dichloro-6-hydroxy-5-methoxy- [ACD/Index Name]
2,3-Dichloro-6-hydroxy-5-methoxy-benzaldehyde
MFCD04096488

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

Density: 1.5±0.1 g/cm3
Boiling Point: 294.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 132.1±25.9 °C
Index of Refraction: 1.614
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 266.09
ACD/KOC (pH 5.5): 1867.60
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 55.38
ACD/KOC (pH 7.4): 388.70
Polar Surface Area: 47 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 147.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000185 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):  73.46
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-008  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -5.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8098
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7464
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2378
 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):  0.0247 Pa (0.000185 mm Hg)
  Log Koa (Koawin est  ): 8.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00437 
       Mackay model           :  0.00964 
       Octanol/air (Koa) model:  0.011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3899 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.3
      Log Koc:  2.031 

 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 = 1.303 (BCF = 20.1)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+004  hours   (635.3 days)
    Half-Life from Model Lake : 1.664E+005  hours   (6935 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.231           13.2         1000       
   Water     15.4            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.461           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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