ChemSpider 2D Image | 3-Chloro-2-fluoroaniline | C6H5ClFN

3-Chloro-2-fluoroaniline

  • Molecular FormulaC6H5ClFN
  • Average mass145.562 Da
  • Monoisotopic mass145.009460 Da
  • ChemSpider ID67567

More details:

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

2106-04-9 [RN]
218-283-6 [EINECS]
3-Chlor-2-fluoranilin [German] [ACD/IUPAC Name]
3-Chloro-2-fluoroaniline [ACD/IUPAC Name]
3-Chloro-2-fluoroaniline [French] [ACD/IUPAC Name]
3-Chloro-2-fluorobenzenamine
Benzenamine, 3-chloro-2-fluoro- [ACD/Index Name]
ZR CG BF [WLN]
04/09/2106
2-fluoro-3-chloroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00069415 [DBID]
09.04.2106 [DBID]
530174_ALDRICH [DBID]
CCRIS 4693 [DBID]
PubChem Substance ID 24859066 [DBID]
ZINC00403487 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 218.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 86.0±21.8 °C
Index of Refraction: 1.570
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.21
ACD/KOC (pH 5.5): 360.49
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.22
ACD/KOC (pH 7.4): 360.65
Polar Surface Area: 26 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 107.9±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Modified Grain method)
    Subcooled liquid VP: 0.186 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):  1815
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5185.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-006  atm-m3/mole
   Group Method:   5.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5479
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1290  (months      )
   Biowin4 (Primary Survey Model) :   3.3775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1696
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  24.8 Pa (0.186 mm Hg)
  Log Koa (Koawin est  ): 6.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-007 
       Octanol/air (Koa) model:  3.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-006 
       Mackay model           :  9.68E-006 
       Octanol/air (Koa) model:  2.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5599 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.4
      Log Koc:  2.088 

 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 = 0.779 (BCF = 6.013)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      136.3  hours   (5.679 days)
    Half-Life from Model Lake :       1588  hours   (66.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.51            10           1000       
   Water     32.7            1.44e+003    1000       
   Soil      66.7            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 955 hr

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