ChemSpider 2D Image | 2-[(2-Chloro-6-fluorobenzyl)amino]-1-phenylethanol | C15H15ClFNO

2-[(2-Chloro-6-fluorobenzyl)amino]-1-phenylethanol

  • Molecular FormulaC15H15ClFNO
  • Average mass279.737 Da
  • Monoisotopic mass279.082611 Da
  • ChemSpider ID3907626

More details:

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

2-[(2-Chlor-6-fluorbenzyl)amino]-1-phenylethanol [German] [ACD/IUPAC Name]
2-[(2-Chloro-6-fluorobenzyl)amino]-1-phenylethanol [ACD/IUPAC Name]
2-[(2-Chloro-6-fluorobenzyl)amino]-1-phényléthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[[(2-chloro-6-fluorophenyl)methyl]amino]methyl]- [ACD/Index Name]
2-(2-Chloro-6-fluoro-benzylamino)-1-phenyl-ethanol
2-[(2-chloro-6-fluorophenyl)methylamino]-1-phenylethanol
2-{[(2-CHLORO-6-FLUOROPHENYL)METHYL]AMINO}-1-PHENYLETHAN-1-OL
2-{[(2-CHLORO-6-FLUOROPHENYL)METHYL]AMINO}-1-PHENYLETHANOL
880810-91-3 [RN]
AC1NG8PO
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 398.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 194.8±24.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 6.31
    ACD/KOC (pH 5.5): 49.67
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 136.36
    ACD/KOC (pH 7.4): 1073.85
    Polar Surface Area: 32 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 222.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-008  (Modified Grain method)
    Subcooled liquid VP: 9.36E-007 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):  642
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1047.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -9.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0626
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1739  (months      )
   Biowin4 (Primary Survey Model) :   3.4699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1476
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2503
 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):  0.000125 Pa (9.36E-007 mm Hg)
  Log Koa (Koawin est  ): 12.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.465 
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5811 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5467
      Log Koc:  3.738 

 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 = 0.820 (BCF = 6.606)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.152E+008  hours   (8.967E+006 days)
    Half-Life from Model Lake : 2.348E+009  hours   (9.783E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       4.75e-005       2.63         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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