ChemSpider 2D Image | 2,2,6-Trifluoro-1,3-benzodioxol-5-amine | C7H4F3NO2

2,2,6-Trifluoro-1,3-benzodioxol-5-amine

  • Molecular FormulaC7H4F3NO2
  • Average mass191.107 Da
  • Monoisotopic mass191.019409 Da
  • ChemSpider ID15603872

More details:






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

1,3-Benzodioxol-5-amine, 2,2,6-trifluoro- [ACD/Index Name]
2,2,6-Trifluor-1,3-benzodioxol-5-amin [German] [ACD/IUPAC Name]
2,2,6-Trifluoro-1,3-benzodioxol-5-amine [ACD/IUPAC Name]
2,2,6-Trifluoro-1,3-benzodioxol-5-amine [French] [ACD/IUPAC Name]
120934-03-4 [RN]
1-Chloro-2,4,5-tris-trifluoromethyl-benzene
2,2,6-Trifluoro-2H-1,3-benzodioxol-5-amine
2,2,6-Trifluoro-benzo[1,3]dioxol-5-ylamine
2,2,6-Trifluorobenzo[d][1,3]dioxol-5-amine
http://en.atomaxchem.com/120934-03-4.html
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 202.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 76.0±27.3 °C
Index of Refraction: 1.531
Molar Refractivity: 36.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.52
ACD/KOC (pH 5.5): 212.41
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.55
ACD/KOC (pH 7.4): 212.81
Polar Surface Area: 44 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 118.9±5.0 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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.018  (Modified Grain method)
    Subcooled liquid VP: 0.0354 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):  157.8
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3073
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9066  (months      )
   Biowin4 (Primary Survey Model) :   3.4779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5125
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3892
 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):  4.72 Pa (0.0354 mm Hg)
  Log Koa (Koawin est  ): 9.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-007 
       Octanol/air (Koa) model:  0.000479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-005 
       Mackay model           :  5.08E-005 
       Octanol/air (Koa) model:  0.0369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.81
      Log Koc:  1.739 

 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 = 1.543 (BCF = 34.93)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.935E+004  hours   (3306 days)
    Half-Life from Model Lake : 8.658E+005  hours   (3.607E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.023           1.28         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.292           1.3e+004     0          
     Persistence Time: 1.84e+003 hr




                    

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