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Search term: MF = 'C_{7}H_{5}FN_{2}O'
ChemSpider 2D Image | 5-Fluoro-1,3-benzoxazol-2-amine | C7H5FN2O

5-Fluoro-1,3-benzoxazol-2-amine

  • Molecular FormulaC7H5FN2O
  • Average mass152.126 Da
  • Monoisotopic mass152.038589 Da
  • ChemSpider ID14763

More details:

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

1682-39-9 [RN]
2-Benzoxazolamine, 5-fluoro- [ACD/Index Name]
5-Fluor-1,3-benzoxazol-2-amin [German] [ACD/IUPAC Name]
5-Fluoro-1,3-benzoxazol-2-amine [ACD/IUPAC Name]
5-Fluoro-1,3-benzoxazol-2-amine [French] [ACD/IUPAC Name]
[1682-39-9] [RN]
1849-70-3 [RN]
2-amino-5-fluorobenzo[d]oxazole
2-Amino-5-fluorobenzoxazole
2-Amino-5-Fluorobenzoxazole (en)
More...

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

NSC 24983 [DBID]
NSC24983 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 282.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 124.9±25.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 38.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.37
    ACD/KOC (pH 5.5): 172.67
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.38
    ACD/KOC (pH 7.4): 172.76
    Polar Surface Area: 52 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 106.1±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00335  (Modified Grain method)
    Subcooled liquid VP: 0.00971 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):  3076
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.180E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -7.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3686
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  1.29 Pa (0.00971 mm Hg)
  Log Koa (Koawin est  ): 9.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  0.000885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.37E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  0.0661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6561 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 0.547 (BCF = 3.521)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.552E+006  hours   (1.063E+005 days)
    Half-Life from Model Lake : 2.784E+007  hours   (1.16E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00309         4.61         1000       
   Water     30.6            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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