ChemSpider 2D Image | 6-(Difluoromethoxy)nicotinaldehyde | C7H5F2NO2

6-(Difluoromethoxy)nicotinaldehyde

  • Molecular FormulaC7H5F2NO2
  • Average mass173.117 Da
  • Monoisotopic mass173.028839 Da
  • ChemSpider ID13552760

More details:

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

1211577-99-9 [RN]
3-Pyridinecarboxaldehyde, 6-(difluoromethoxy)- [ACD/Index Name]
6-(Difluormethoxy)nicotinaldehyd [German] [ACD/IUPAC Name]
6-(Difluoromethoxy)nicotinaldehyde [ACD/IUPAC Name]
6-(Difluorométhoxy)nicotinaldéhyde [French] [ACD/IUPAC Name]
6-(difluoromethoxy)pyridine-3-carbaldehyde
AGN-PC-03EIAA
AK132608
AKOS016845295
BD253531
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 238.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 97.9±25.9 °C
    Index of Refraction: 1.499
    Molar Refractivity: 38.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.02
    ACD/KOC (pH 5.5): 94.27
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.02
    ACD/KOC (pH 7.4): 94.27
    Polar Surface Area: 39 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 129.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0838  (Modified Grain method)
    Subcooled liquid VP: 0.106 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):  3675
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1542e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.194E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -5.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9271
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7790
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3256
 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):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 7.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  4.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.000336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3263 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.31
      Log Koc:  1.822 

 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 = 0.390 (BCF = 2.454)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+004  hours   (856 days)
    Half-Life from Model Lake : 2.242E+005  hours   (9343 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           14           1000       
   Water     37.2            900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 927 hr

    Click to predict properties on the Chemicalize site


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