ChemSpider 2D Image | 3,5-Difluorosalicylaldehyde | C7H4F2O2

3,5-Difluorosalicylaldehyde

  • Molecular FormulaC7H4F2O2
  • Average mass158.102 Da
  • Monoisotopic mass158.017929 Da
  • ChemSpider ID2059608

More details:

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

3,5-Difluor-2-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
3,5-Difluoro-2-hydroxybenzaldehyde [ACD/IUPAC Name]
3,5-Difluoro-2-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
3,5-Difluorosalicylaldehyde [ACD/IUPAC Name]
625-317-7 [EINECS]
63954-77-8 [RN]
7474951 [Beilstein]
Benzaldehyde, 3,5-difluoro-2-hydroxy- [ACD/Index Name]
VHR BQ CF EF [WLN]
[63954-77-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

474657_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 181.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 63.8±25.9 °C
    Index of Refraction: 1.559
    Molar Refractivity: 34.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 88.99
    ACD/KOC (pH 5.5): 856.10
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 23.74
    ACD/KOC (pH 7.4): 228.40
    Polar Surface Area: 37 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 107.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0226  (Modified Grain method)
    Subcooled liquid VP: 0.0318 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):  2332
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-006  atm-m3/mole
   Group Method:   2.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -4.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5473
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1146  (months      )
   Biowin4 (Primary Survey Model) :   3.8829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7686
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8485
 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):  4.24 Pa (0.0318 mm Hg)
  Log Koa (Koawin est  ): 6.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-007 
       Octanol/air (Koa) model:  6.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-005 
       Mackay model           :  5.66E-005 
       Octanol/air (Koa) model:  5.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0863 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.11E-005 (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 = 0.754 (BCF = 5.676)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        308  hours   (12.83 days)
    Half-Life from Model Lake :       3466  hours   (144.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.473           14.2         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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