ChemSpider 2D Image | 2,4-DICHLORO-6-HYDROXYBENZALDEHYDE | C7H4Cl2O2

2,4-DICHLORO-6-HYDROXYBENZALDEHYDE

  • Molecular FormulaC7H4Cl2O2
  • Average mass191.012 Da
  • Monoisotopic mass189.958832 Da
  • ChemSpider ID460501

More details:

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

2,4-Dichlor-6-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
2,4-DICHLORO-6-HYDROXYBENZALDEHYDE [ACD/IUPAC Name]
2,4-Dichloro-6-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
78443-72-8 [RN]
Benzaldehyde, 2,4-dichloro-6-hydroxy- [ACD/Index Name]
Benzaldehyde, 4,6-dichloro-2-hydroxy
[78443-72-8] [RN]
4,6-dichloro-2-hydroxybenzaldehyde
4,6-dichlorosalicylaldehyde

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

MFCD00016590 [DBID]
CCRIS 4693 [DBID]
ZINC02566019 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H29204
      36/37/38 Alfa Aesar H29204
      H315-H319-H335 Alfa Aesar H29204
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H29204
      Warning Alfa Aesar H29204
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H29204

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

Density: 1.5±0.1 g/cm3
Boiling Point: 255.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 108.2±25.9 °C
Index of Refraction: 1.644
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 282.85
ACD/KOC (pH 5.5): 1888.57
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 22.14
ACD/KOC (pH 7.4): 147.81
Polar Surface Area: 37 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 123.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000275  (Modified Grain method)
    Subcooled liquid VP: 0.000987 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):  282.9
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1216.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-007  atm-m3/mole
   Group Method:   2.50E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -4.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6483
   Biowin6 (MITI Non-Linear Model):   0.5113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0440
 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):  0.132 Pa (0.000987 mm Hg)
  Log Koa (Koawin est  ): 7.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  1.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000823 
       Mackay model           :  0.00182 
       Octanol/air (Koa) model:  0.00099 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4490 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00132 (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 = 1.438 (BCF = 27.41)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      839.1  hours   (34.96 days)
    Half-Life from Model Lake :       9269  hours   (386.2 days)

 Removal In Wastewater Treatment:
    Total removal:               9.27  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.427           11.4         1000       
   Water     18.2            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.824           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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