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ChemSpider 2D Image | 1-Azido-2-(trifluoromethyl)benzene | C7H4F3N3

1-Azido-2-(trifluoromethyl)benzene

  • Molecular FormulaC7H4F3N3
  • Average mass187.122 Da
  • Monoisotopic mass187.035736 Da
  • ChemSpider ID15343706

More details:

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

1548-68-1 [RN]
1-Azido-2-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Azido-2-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Azido-2-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-azido-2-(trifluoromethyl)- [ACD/Index Name]
MFCD11207315 [MDL number]
1Azido-2-(trifluoromethyl)benzene
2-(Trifluoromethyl)phenylazide
Not Listed
o-Azido-?,?,?-trifluorotoluene
More...

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

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 174.44
    ACD/KOC (pH 5.5): 1400.15
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 174.44
    ACD/KOC (pH 7.4): 1400.15
    Polar Surface Area: 12 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 6.63E-006 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):  1e+006
       log Kow used: -3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.520E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.39  (KowWin est)
  Log Kaw used:  -8.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1376
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2282
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  0.000884 Pa (6.63E-006 mm Hg)
  Log Koa (Koawin est  ): 4.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  1.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  1.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1169 E-12 cm3/molecule-sec
      Half-Life =    91.475 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.24
      Log Koc:  1.787 

 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: -3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.752E+006  hours   (1.98E+005 days)
    Half-Life from Model Lake : 5.184E+007  hours   (2.16E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00274         2.2e+003     1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

    Click to predict properties on the Chemicalize site


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