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Search term: 367-86-2 (Found by approved synonym)
ChemSpider 2D Image | FNBT | C7H3F4NO2

FNBT

  • Molecular FormulaC7H3F4NO2
  • Average mass209.098 Da
  • Monoisotopic mass209.009995 Da
  • ChemSpider ID61096

More details:

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

1880508 [Beilstein]
1-Fluor-2-nitro-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Fluoro-2-nitro-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Fluoro-2-nitro-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
206-702-5 [EINECS]
2-Fluoro-5-(trifluoromethyl)nitrobenzene
367-86-2 [RN]
4-Fluoro-3-nitrobenzotrifluoride
Benzene, 1-fluoro-2-nitro-4-(trifluoromethyl)- [ACD/Index Name]
FNBT
More...

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

214337_ALDRICH [DBID]
346640_ALDRICH [DBID]
80923_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC10303 [DBID]
ZINC00056533 [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: 209.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 33.3±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.51
ACD/KOC (pH 5.5): 648.46
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.51
ACD/KOC (pH 7.4): 648.46
Polar Surface Area: 46 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 139.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.202  (Modified Grain method)
    Subcooled liquid VP: 0.223 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):  46.16
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -2.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9875
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6476  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0034
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  29.7 Pa (0.223 mm Hg)
  Log Koa (Koawin est  ): 5.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  2.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-006 
       Mackay model           :  8.07E-006 
       Octanol/air (Koa) model:  2.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0614 E-12 cm3/molecule-sec
      Half-Life =   174.326 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2251
      Log Koc:  3.352 

 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 = 1.590 (BCF = 38.91)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000216 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.395  hours
    Half-Life from Model Lake :      180.1  hours   (7.504 days)

 Removal In Wastewater Treatment:
    Total removal:              14.17  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.04  percent
    Total to Air:                9.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.52            4.18e+003    1000       
   Water     9               4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  0.235           3.89e+004    0          
     Persistence Time: 1.88e+003 hr

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