ChemSpider 2D Image | 4-Chloro-3,5-difluorobenzaldehyde | C7H3ClF2O

4-Chloro-3,5-difluorobenzaldehyde

  • Molecular FormulaC7H3ClF2O
  • Average mass176.548 Da
  • Monoisotopic mass175.984055 Da
  • ChemSpider ID11640501

More details:

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

1160573-20-5 [RN]
4-Chlor-3,5-difluorbenzaldehyd [German] [ACD/IUPAC Name]
4-Chloro-3,5-difluorobenzaldehyde [ACD/IUPAC Name]
4-Chloro-3,5-difluorobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-chloro-3,5-difluoro- [ACD/Index Name]
VHR DG CF EF [WLN]
4-chloro-3,5-difluoro-benzaldehyde
95%
JS-5089
MFCD11553555 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 212.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 82.5±25.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 37.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.43
    ACD/KOC (pH 5.5): 559.53
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.43
    ACD/KOC (pH 7.4): 559.53
    Polar Surface Area: 17 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 121.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.288  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  253.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1308.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-005  atm-m3/mole
   Group Method:   1.90E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -3.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8543
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8109  (months      )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6557
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3655
 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):  35.3 Pa (0.265 mm Hg)
  Log Koa (Koawin est  ): 6.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-008 
       Octanol/air (Koa) model:  2.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.07E-006 
       Mackay model           :  6.79E-006 
       Octanol/air (Koa) model:  2.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3311 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.93E-006 (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 = 1.422 (BCF = 26.41)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5.45  hours
    Half-Life from Model Lake :      170.9  hours   (7.12 days)

 Removal In Wastewater Treatment:
    Total removal:              12.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.78  percent
    Total to Air:                8.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            14.8         1000       
   Water     15.1            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.22            1.3e+004     0          
     Persistence Time: 949 hr

    Click to predict properties on the Chemicalize site


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