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ChemSpider 2D Image | 2-Chloro-6-fluoronitrobenzene | C6H3ClFNO2

2-Chloro-6-fluoronitrobenzene

  • Molecular FormulaC6H3ClFNO2
  • Average mass175.545 Da
  • Monoisotopic mass174.983627 Da
  • ChemSpider ID2285228

More details:

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

1-Chlor-3-fluor-2-nitrobenzol [German] [ACD/IUPAC Name]
1-Chloro-3-fluoro-2-nitrobenzene [ACD/IUPAC Name]
1-Chloro-3-fluoro-2-nitrobenzène [French] [ACD/IUPAC Name]
264-723-5 [EINECS]
2-Chloro-6-fluoronitrobenzene
64182-61-2 [RN]
Benzene, 1-chloro-3-fluoro-2-nitro- [ACD/Index Name]
(S)-2-(2-(Trifluoromethyl)phenyl)pyrrolidine
?2-Chloro-6-fluoronitrobenzene
[64182-61-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 245.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±3.0 kJ/mol
    Flash Point: 102.0±21.8 °C
    Index of Refraction: 1.555
    Molar Refractivity: 37.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.66
    ACD/KOC (pH 5.5): 467.30
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.66
    ACD/KOC (pH 7.4): 467.30
    Polar Surface Area: 46 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 117.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0425  (Modified Grain method)
    Subcooled liquid VP: 0.0636 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):  127.2
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-005  atm-m3/mole
   Group Method:   1.07E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.718E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -3.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6335
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0281  (months      )
   Biowin4 (Primary Survey Model) :   3.3342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0505
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0665
 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):  8.48 Pa (0.0636 mm Hg)
  Log Koa (Koawin est  ): 5.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-005 
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2147 E-12 cm3/molecule-sec
      Half-Life =    49.811 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.6
      Log Koc:  2.717 

 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 = 1.345 (BCF = 22.12)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.602  hours
    Half-Life from Model Lake :      204.9  hours   (8.539 days)

 Removal In Wastewater Treatment:
    Total removal:               8.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                5.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.67            1.2e+003     1000       
   Water     16.3            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.192           1.3e+004     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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