ChemSpider 2D Image | 4-(3,4-Difluorophenoxy)benzaldehyde | C13H8F2O2

4-(3,4-Difluorophenoxy)benzaldehyde

  • Molecular FormulaC13H8F2O2
  • Average mass234.198 Da
  • Monoisotopic mass234.049240 Da
  • ChemSpider ID8761117

More details:

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

4-(3,4-Difluorophenoxy)benzaldehyde [ACD/IUPAC Name]
4-(3,4-Difluorophénoxy)benzaldéhyde [French] [ACD/IUPAC Name]
4-(3,4-Difluorphenoxy)benzaldehyd [German] [ACD/IUPAC Name]
4-(3,4-Difluorphenoxy)benzolcarbaldehyd
486449-90-5 [RN]
Benzaldehyde, 4-(3,4-difluorophenoxy)- [ACD/Index Name]
VHR DOR CF DF [WLN]
(S)-3-fluoro-5-(pyrrolidin-2-yl)pyridine
[486449-90-5] [RN]
4'-(3,4-DIFLUOROPHENOXY)BENZALDEHYDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 316.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 140.6±22.8 °C
    Index of Refraction: 1.574
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.67
    ACD/KOC (pH 5.5): 2116.38
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.67
    ACD/KOC (pH 7.4): 2116.38
    Polar Surface Area: 26 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 180.1±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    Subcooled liquid VP: 0.000833 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):  7.975
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-007  atm-m3/mole
   Group Method:   1.17E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.192E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -4.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5674
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8319  (months      )
   Biowin4 (Primary Survey Model) :   3.8105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7143
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4687
 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):  0.111 Pa (0.000833 mm Hg)
  Log Koa (Koawin est  ): 8.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  0.000222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000975 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8882 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1358
      Log Koc:  3.133 

 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 = 2.509 (BCF = 322.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      78.14  hours   (3.256 days)
    Half-Life from Model Lake :      980.8  hours   (40.87 days)

 Removal In Wastewater Treatment:
    Total removal:              38.68  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.90  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.33            12.9         1000       
   Water     12.3            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  5.59            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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