ChemSpider 2D Image | 3-Chloro-4-[(3-fluorobenzyl)oxy]aniline | C13H11ClFNO

3-Chloro-4-[(3-fluorobenzyl)oxy]aniline

  • Molecular FormulaC13H11ClFNO
  • Average mass251.684 Da
  • Monoisotopic mass251.051315 Da
  • ChemSpider ID5415491

More details:

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

202197-26-0 [RN]
3-Chlor-4-[(3-fluorbenzyl)oxy]anilin [German] [ACD/IUPAC Name]
3-Chloro-4-(3-fluorobenzyloxy)aniline
3-Chloro-4-[(3-fluorobenzyl)oxy]aniline [ACD/IUPAC Name]
3-Chloro-4-[(3-fluorobenzyl)oxy]aniline [French] [ACD/IUPAC Name]
3-Chloro-4-[(3-fluorophenyl)methoxy]benzenamine
Benzenamine, 3-chloro-4-[(3-fluorophenyl)methoxy]- [ACD/Index Name]
ZR CG DO1R CF [WLN]
[202197-26-0] [RN]
3-Chloro-4-[(3-fluorobenzyl)oxy]phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-527/43363328 [DBID]
ZINC03866590 [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: 387.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.4±25.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 354.06
    ACD/KOC (pH 5.5): 2304.25
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.70
    ACD/KOC (pH 7.4): 2373.49
    Polar Surface Area: 35 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 192.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  15.72
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-009  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.949E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -6.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4665
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8364  (months      )
   Biowin4 (Primary Survey Model) :   3.3015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0263
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3413
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 10.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.00392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2692 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3433
      Log Koc:  3.536 

 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 = 2.156 (BCF = 143.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.695E+004  hours   (706.3 days)
    Half-Life from Model Lake : 1.851E+005  hours   (7711 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0685          3.32         1000       
   Water     12.7            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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