ChemSpider 2D Image | MFCD12973804 | C8H9F2NO2

MFCD12973804

  • Molecular FormulaC8H9F2NO2
  • Average mass189.159 Da
  • Monoisotopic mass189.060135 Da
  • ChemSpider ID8437371

More details:

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

2,6-Difluor-3,5-dimethoxyanilin [German] [ACD/IUPAC Name]
2,6-Difluoro-3,5-dimethoxyaniline [ACD/IUPAC Name]
2,6-Difluoro-3,5-diméthoxyaniline [French] [ACD/IUPAC Name]
2,6-Difluoro-3,5-dimethoxybenzenamine
2,6-difluoro-3,5-dimethoxyphenylamine|2,6-DIFLUORO-3,5-DIMETHOXYANILINE
651734-54-2 [RN]
Benzenamine, 2,6-difluoro-3,5-dimethoxy- [ACD/Index Name]
MFCD12973804
2,6-Difluoro-3,5-dimethoxyphenylamine
2,6-Difluoro-3,5-dimethoxy-phenylamine
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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: 301.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 135.9±26.5 °C
    Index of Refraction: 1.504
    Molar Refractivity: 43.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.25
    ACD/KOC (pH 5.5): 129.22
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.25
    ACD/KOC (pH 7.4): 129.22
    Polar Surface Area: 44 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 148.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.011  (Modified Grain method)
    Subcooled liquid VP: 0.0232 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):  1979
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6374.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-009  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -6.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7161  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4259
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6597
 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):  3.09 Pa (0.0232 mm Hg)
  Log Koa (Koawin est  ): 8.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-007 
       Octanol/air (Koa) model:  2.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-005 
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  0.00231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.63
      Log Koc:  1.810 

 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 = 0.562 (BCF = 3.645)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      72.04  hours   (3.002 days)
    Half-Life from Model Lake :      901.2  hours   (37.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0805          1.27         1000       
   Water     41.3            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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