ChemSpider 2D Image | 3',4'-Difluoro-3-biphenylcarbaldehyde | C13H8F2O

3',4'-Difluoro-3-biphenylcarbaldehyde

  • Molecular FormulaC13H8F2O
  • Average mass218.199 Da
  • Monoisotopic mass218.054321 Da
  • ChemSpider ID11464325

More details:

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

[1,1'-Biphenyl]-3-carboxaldehyde, 3',4'-difluoro- [ACD/Index Name]
3',4'-Difluor-3-biphenylcarbaldehyd [German] [ACD/IUPAC Name]
3',4'-Difluoro-3-biphenylcarbaldehyde [ACD/IUPAC Name]
3',4'-Difluoro-3-biphénylcarbaldéhyde [French] [ACD/IUPAC Name]
3',4'-DIFLUOROBIPHENYL-3-CARBALDEHYDE
[1,1'-BIPHENYL]-3-CARBOXALDEHYDE,3',4'-DIFLUORO-
1-Cyanomethyl-7-methoxynaphthalene;2-(7-Methoxy-1-naphthyl)acetonitrile;7-Methoxy-1-naphthaleneacetinitrile
3-(3,4-Difluorophenyl)benzaldehyde
3',4'-Difluoro[1,1'-biphenyl]-3-carbaldehyde
3',4'-Difluoro-[1,1'-biphenyl]-3-carbaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 331.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 127.2±19.3 °C
    Index of Refraction: 1.573
    Molar Refractivity: 57.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.37
    ACD/KOC (pH 5.5): 1234.93
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.37
    ACD/KOC (pH 7.4): 1234.93
    Polar Surface Area: 17 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 174.8±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000198  (Modified Grain method)
    Subcooled liquid VP: 0.000734 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):  17.26
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.006 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:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.294E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -4.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6917
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9254  (months      )
   Biowin4 (Primary Survey Model) :   3.7565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5667
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2906
 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):  0.0979 Pa (0.000734 mm Hg)
  Log Koa (Koawin est  ): 8.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  3.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.00259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2118 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3305
      Log Koc:  3.519 

 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 = 2.284 (BCF = 192.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      50.37  hours   (2.099 days)
    Half-Life from Model Lake :      673.3  hours   (28.06 days)

 Removal In Wastewater Treatment:
    Total removal:              25.53  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.52  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.366           13.4         1000       
   Water     12.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  2.82            1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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