ChemSpider 2D Image | 2,2,5-Trifluoro-1,3-benzodioxole | C7H3F3O2

2,2,5-Trifluoro-1,3-benzodioxole

  • Molecular FormulaC7H3F3O2
  • Average mass176.093 Da
  • Monoisotopic mass176.008514 Da
  • ChemSpider ID2057280

More details:

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

1,3-Benzodioxole, 2,2,5-trifluoro- [ACD/Index Name]
2,2,5-Trifluor-1,3-benzodioxol [German] [ACD/IUPAC Name]
2,2,5-Trifluoro-1,3-benzodioxole [ACD/IUPAC Name]
2,2,5-Trifluoro-1,3-benzodioxole [French] [ACD/IUPAC Name]
2,2,5-Trifluorobenzo[d][1,3]dioxole
656-43-9 [RN]
T56 BO DO CHJ CF CF GF [WLN]
2,2,5-trifluoro-1,3-dioxaindane
2,2,5-trifluoro-2H-1,3-benzodioxole
2,2,5-Trifluorobenzo[d]1,3-dioxolene
More...

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

ZINC02560205 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 126.0±40.0 °C at 760 mmHg
Vapour Pressure: 14.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 35.7±23.2 °C
Index of Refraction: 1.486
Molar Refractivity: 33.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.35
ACD/KOC (pH 5.5): 437.54
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.35
ACD/KOC (pH 7.4): 437.54
Polar Surface Area: 18 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 32.1±5.0 dyne/cm
Molar Volume: 115.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.81
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -2.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0664
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0747  (months      )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7231
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5716
 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):  163 Pa (1.22 mm Hg)
  Log Koa (Koawin est  ): 6.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-008 
       Octanol/air (Koa) model:  1.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-007 
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3002 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.4
      Log Koc:  2.298 

 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 = 2.249 (BCF = 177.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.24  hours   (1.177 days)
    Half-Life from Model Lake :      419.3  hours   (17.47 days)

 Removal In Wastewater Treatment:
    Total removal:              24.00  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.54  percent
    Total to Air:                1.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.332           11           1000       
   Water     12.2            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  2.41            1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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