ChemSpider 2D Image | 2,4-Difluorobenzaldehyde | C7H4F2O

2,4-Difluorobenzaldehyde

  • Molecular FormulaC7H4F2O
  • Average mass142.103 Da
  • Monoisotopic mass142.023026 Da
  • ChemSpider ID66410

More details:






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

1550-35-2 [RN]
2,4-Difluorbenzaldehyd [German] [ACD/IUPAC Name]
2,4-Difluorobenzaldehyde [ACD/IUPAC Name]
2,4-Difluorobenzaldéhyde [French] [ACD/IUPAC Name]
216-287-2 [EINECS]
Benzaldehyde, 2,4-difluoro- [ACD/Index Name]
VHR BF DF [WLN]
2 4-difluorobenzaldehyde
2,4 difluorobenzaldehyde
More...

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

MFCD00010326 [DBID] [MDL number]
265179_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02004034 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-09336]
      Colorless Liquid Novochemy [NC-09336]
    • Safety:

      10-36/37/38 Alfa Aesar A17052
      20/21/36/37/39 Novochemy [NC-09336]
      3 Alfa Aesar A17052
      36/37/38 Novochemy [NC-09336]
      7-26-33-37-43-60 Alfa Aesar A17052
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17052
      Flammable/Irritant SynQuest 2615-3-24, 8049
      Flammable/Irritant/Air Sensitive/Store under Argon SynQuest 2615-3-24
      GHS02; GHS07 Biosynth W-108024
      GHS02; GHS07; GHS09 Novochemy [NC-09336]
      H226; H315; H319; H335 Biosynth W-108024
      H226-H315-H319-H335 Alfa Aesar A17052
      H304; H403 Novochemy [NC-09336]
      Irritant JRD Fluorochemicals [JRD-0033]
      IRRITANT, FLAMMABLE Matrix Scientific 005163
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A17052
      P261; P305+P351+P338 Biosynth W-108024
      P332+P313; P305+P351+P338 Novochemy [NC-09336]
      R22 Novochemy [NC-09336]
      Warning Alfa Aesar A17052
      Warning Biosynth W-108024
      Warning Novochemy [NC-09336]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 168.6±0.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 55.0±0.0 °C
Index of Refraction: 1.514
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.85
ACD/KOC (pH 5.5): 204.27
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.85
ACD/KOC (pH 7.4): 204.27
Polar Surface Area: 17 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 109.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1292
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5179.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6555
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0936  (months      )
   Biowin4 (Primary Survey Model) :   3.8663  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7602
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6724
 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):  176 Pa (1.32 mm Hg)
  Log Koa (Koawin est  ): 5.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-008 
       Octanol/air (Koa) model:  4.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-007 
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8855 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 0.925 (BCF = 8.423)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.346  hours
    Half-Life from Model Lake :      147.4  hours   (6.14 days)

 Removal In Wastewater Treatment:
    Total removal:              11.77  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                9.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            14.4         1000       
   Water     29.8            1.44e+003    1000       
   Soil      67.6            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 488 hr




                    

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