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Search term: MF = 'C_{11}H_{6}F_{2}O_{2}'
ChemSpider 2D Image | 5-(2,4-Difluorophenyl)-2-furaldehyde | C11H6F2O2

5-(2,4-Difluorophenyl)-2-furaldehyde

  • Molecular FormulaC11H6F2O2
  • Average mass208.161 Da
  • Monoisotopic mass208.033585 Da
  • ChemSpider ID514799

More details:

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

127094-78-4 [RN]
2-Furancarboxaldehyde, 5-(2,4-difluorophenyl)- [ACD/Index Name]
5-(2,4-Difluorophenyl)-2-furaldehyde [ACD/IUPAC Name]
5-(2,4-Difluorophényl)-2-furaldéhyde [French] [ACD/IUPAC Name]
5-(2,4-difluorophenyl)furan-2-carbaldehyde
5-(2,4-Difluoro-phenyl)-furan-2-carbaldehyde
5-(2,4-Difluorphenyl)-2-furaldehyd [German] [ACD/IUPAC Name]
Furan-2-carboxaldehyde, 5-(2,4-difluorophenyl)-
VS-08165

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

MFCD00052577 [DBID]
BAS 09760029 [DBID]
BIM-0017104.P001 [DBID]
CBMicro_017060 [DBID]
ZINC00444451 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 302.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 137.0±27.9 °C
Index of Refraction: 1.546
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.46
ACD/KOC (pH 5.5): 655.80
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.46
ACD/KOC (pH 7.4): 655.80
Polar Surface Area: 30 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 157.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000969  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  109.5
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -4.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6869
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9476  (months      )
   Biowin4 (Primary Survey Model) :   3.7710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5801
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4815
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 7.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  4.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.000343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2214 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1792
      Log Koc:  3.253 

 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 = 1.608 (BCF = 40.52)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      604.9  hours   (25.2 days)
    Half-Life from Model Lake :       6719  hours   (280 days)

 Removal In Wastewater Treatment:
    Total removal:               5.76  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           8.22         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.406           1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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