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Search term: 66684-58-0 (Found by approved synonym)
ChemSpider 2D Image | 1,2,3-Trifluoro-5-nitrobenzene | C6H2F3NO2

1,2,3-Trifluoro-5-nitrobenzene

  • Molecular FormulaC6H2F3NO2
  • Average mass177.081 Da
  • Monoisotopic mass177.003769 Da
  • ChemSpider ID2062937

More details:

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

1,2,3-Trifluor-5-nitrobenzol [German] [ACD/IUPAC Name]
1,2,3-Trifluoro-5-nitrobenzene [ACD/IUPAC Name]
1,2,3-Trifluoro-5-nitrobenzène [French] [ACD/IUPAC Name]
2455018 [Beilstein]
266-447-0 [EINECS]
3,4,5-Trifluoronitrobenzene
66684-58-0 [RN]
Benzene, 1,2,3-trifluoro-5-nitro- [ACD/Index Name]
MFCD00456803 [MDL number]
WNR CF DF EF [WLN]
More...

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

656917_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02565581 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 208.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 79.9±25.9 °C
Index of Refraction: 1.487
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.69
ACD/KOC (pH 5.5): 293.85
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.69
ACD/KOC (pH 7.4): 293.85
Polar Surface Area: 46 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 113.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.512  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  202
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  799.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-005  atm-m3/mole
   Group Method:   9.96E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.906E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -2.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0718
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0663
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4312
 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):  62.3 Pa (0.467 mm Hg)
  Log Koa (Koawin est  ): 5.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-008 
       Octanol/air (Koa) model:  4.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  3.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0902 E-12 cm3/molecule-sec
      Half-Life =   118.539 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.8
      Log Koc:  2.927 

 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 = 1.157 (BCF = 14.36)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.14  hours
    Half-Life from Model Lake :      134.9  hours   (5.622 days)

 Removal In Wastewater Treatment:
    Total removal:              31.25  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:               28.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.5            2.84e+003    1000       
   Water     28.1            4.32e+003    1000       
   Soil      51.2            8.64e+003    1000       
   Sediment  0.214           3.89e+004    0          
     Persistence Time: 405 hr

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