ChemSpider 2D Image | 5-Chloro-2-fluoro-4-hydroxybenzaldehyde | C7H4ClFO2

5-Chloro-2-fluoro-4-hydroxybenzaldehyde

  • Molecular FormulaC7H4ClFO2
  • Average mass174.557 Da
  • Monoisotopic mass173.988388 Da
  • ChemSpider ID11453818

More details:

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

5-Chlor-2-fluor-4-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
5-Chloro-2-fluoro-4-hydroxybenzaldehyde [ACD/IUPAC Name]
5-Chloro-2-fluoro-4-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-chloro-2-fluoro-4-hydroxy- [ACD/Index Name]
5-chloro-2-fluoro-4-hydroxy-benzaldehyde
838856-31-8 [RN]
MFCD22066584

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

    Density: 1.5±0.0 g/cm3
    Boiling Point: 256.9±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±0.0 kJ/mol
    Flash Point: 109.2±0.0 °C
    Index of Refraction: 1.604
    Molar Refractivity: 39.8±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 8.58
    ACD/KOC (pH 5.5): 125.03
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.82
    Polar Surface Area: 37 Å2
    Polarizability: 15.8±0.0 10-24cm3
    Surface Tension: 51.8±0.0 dyne/cm
    Molar Volume: 115.7±0.0 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00232  (Modified Grain method)
    Subcooled liquid VP: 0.00524 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):  3760
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4748.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-009  atm-m3/mole
   Group Method:   8.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0725
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7084
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4462
 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):  0.699 Pa (0.00524 mm Hg)
  Log Koa (Koawin est  ): 9.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-006 
       Octanol/air (Koa) model:  0.000583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000155 
       Mackay model           :  0.000343 
       Octanol/air (Koa) model:  0.0446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0318 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000249 (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 = 0.498 (BCF = 3.145)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.331E+004  hours   (3888 days)
    Half-Life from Model Lake : 1.018E+006  hours   (4.242E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.0689          12.2         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0952          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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