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Search term: MF = 'C_{7}H_{6}F_{2}N_{2}O'
ChemSpider 2D Image | 2,4-Difluorobenzamidoxime | C7H6F2N2O

2,4-Difluorobenzamidoxime

  • Molecular FormulaC7H6F2N2O
  • Average mass172.132 Da
  • Monoisotopic mass172.044815 Da
  • ChemSpider ID2102035

More details:

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

2,4-Difluor-N-hydroxybenzolcarboximidamid [German] [ACD/IUPAC Name]
2,4-Difluorobenzamidoxime
2,4-Difluoro-N'-hydroxybenzenecarboximidamide [ACD/IUPAC Name]
2,4-Difluoro-N-hydroxybenzenecarboximidamide [ACD/IUPAC Name]
2,4-Difluoro-N-hydroxybenzènecarboximidamide [French] [ACD/IUPAC Name]
883022-90-0 [RN]
Benzenecarboximidamide, 2,4-difluoro-N'-hydroxy- [ACD/Index Name]
Benzenecarboximidamide, 2,4-difluoro-N-hydroxy- [ACD/Index Name]
QNUYZR BF DF [WLN]
(2,4-difluorophenyl)(hydroxyimino)methylamine
More...

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

MFCD01570692 [DBID]
MFCD05864461 [DBID]
ZINC04365212 [DBID]
  • Miscellaneous

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

Density: 1.4±0.1 g/cm3
Boiling Point: 292.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 130.5±30.1 °C
Index of Refraction: 1.536
Molar Refractivity: 37.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 96.96
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.23
ACD/KOC (pH 7.4): 97.76
Polar Surface Area: 59 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 121.3±7.0 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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
    Subcooled liquid VP: 0.000526 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):  1.113e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.803E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -8.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9544
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0049  (months      )
   Biowin4 (Primary Survey Model) :   3.6263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2594
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.0701 Pa (0.000526 mm Hg)
  Log Koa (Koawin est  ): 9.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  0.000869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6703 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3176
      Log Koc:  3.502 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+007  hours   (6.389E+005 days)
    Half-Life from Model Lake : 1.673E+008  hours   (6.969E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000544        10.4         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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