ChemSpider 2D Image | 2-[(2-Chloro-6-fluorobenzyl)amino]-1-butanol | C11H15ClFNO

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

  • Molecular FormulaC11H15ClFNO
  • Average mass231.694 Da
  • Monoisotopic mass231.082626 Da
  • ChemSpider ID3903321

More details:

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

1-Butanol, 2-[[(2-chloro-6-fluorophenyl)methyl]amino]- [ACD/Index Name]
2-[(2-Chlor-6-fluorbenzyl)amino]-1-butanol [German] [ACD/IUPAC Name]
2-[(2-Chloro-6-fluorobenzyl)amino]-1-butanol [ACD/IUPAC Name]
2-[(2-Chloro-6-fluorobenzyl)amino]-1-butanol [French] [ACD/IUPAC Name]
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]butan-1-ol
2-[(2-chloro-6-fluorobenzyl)amino]butan-1-ol
2-[(2-chloro-6-fluorophenyl)methylamino]butan-1-ol
2-{[(2-CHLORO-6-FLUOROPHENYL)METHYL]AMINO}BUTAN-1-OL
869947-63-7 [RN]
AC1NFYSY
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 333.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 155.5±25.1 °C
    Index of Refraction: 1.525
    Molar Refractivity: 59.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.33
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 18.51
    ACD/KOC (pH 7.4): 222.38
    Polar Surface Area: 32 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 194.6±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 4.71E-005 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):  3199
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -8.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0426
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2583
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2568
 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):  0.00628 Pa (4.71E-005 mm Hg)
  Log Koa (Koawin est  ): 10.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000478 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  0.503 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5522 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  474.5
      Log Koc:  2.676 

 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 = 0.433 (BCF = 2.708)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.975E+006  hours   (3.74E+005 days)
    Half-Life from Model Lake : 9.791E+007  hours   (4.079E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.000869        2.41         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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