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

2',4'-Difluoro-3-biphenylcarbaldehyde

  • Molecular FormulaC13H8F2O
  • Average mass218.199 Da
  • Monoisotopic mass218.054321 Da
  • ChemSpider ID2039020

More details:






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

[1,1'-Biphenyl]-3-carboxaldehyde, 2',4'-difluoro- [ACD/Index Name]
2',4'-Difluor-3-biphenylcarbaldehyd [German] [ACD/IUPAC Name]
2',4'-Difluoro-3-biphenylcarbaldehyde [ACD/IUPAC Name]
2',4'-Difluoro-3-biphénylcarbaldéhyde [French] [ACD/IUPAC Name]
2',4'-Difluorobiphenyl-3-carbaldehyde
[1,1'-BIPHENYL]-3-CARBOXALDEHYDE,2',4'-DIFLUORO-
[728918-77-2] [RN]
2',4'-Difluoro-[1,1'-biphenyl]-3-carbaldehyde
2',4'-Difluoro-biphenyl-3-carbaldehyde
3-(2,4-Difluorophenyl)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02528963 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 314.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 120.7±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: 3.87
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 303.39
    ACD/KOC (pH 5.5): 2080.77
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 303.39
    ACD/KOC (pH 7.4): 2080.77
    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 =  19.9652 E-12 cm3/molecule-sec
          Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.429 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       0.354           12.9         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
    
    
    
    
                        

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