ChemSpider 2D Image | 1-({5-Chloro-2-[(4-fluorobenzyl)oxy]benzyl}amino)-2-propanol | C17H19ClFNO2

1-({5-Chloro-2-[(4-fluorobenzyl)oxy]benzyl}amino)-2-propanol

  • Molecular FormulaC17H19ClFNO2
  • Average mass323.790 Da
  • Monoisotopic mass323.108826 Da
  • ChemSpider ID3903580

More details:

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

1-({5-Chlor-2-[(4-fluorbenzyl)oxy]benzyl}amino)-2-propanol [German] [ACD/IUPAC Name]
1-({5-Chloro-2-[(4-fluorobenzyl)oxy]benzyl}amino)-2-propanol [ACD/IUPAC Name]
1-({5-Chloro-2-[(4-fluorobenzyl)oxy]benzyl}amino)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]- [ACD/Index Name]
1-({5-chloro-2-[(4-fluorobenzyl)oxy]benzyl}amino)propan-2-ol
1-[({5-CHLORO-2-[(4-FLUOROPHENYL)METHOXY]PHENYL}METHYL)AMINO]PROPAN-2-OL
1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
1-[5-Chloro-2-(4-fluoro-benzyloxy)-benzylamino]-propan-2-ol
893573-35-8 [RN]
AC1NFZEJ
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 461.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 233.1±27.3 °C
    Index of Refraction: 1.570
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 6.58
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 50.89
    ACD/KOC (pH 7.4): 311.13
    Polar Surface Area: 41 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 262.8±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-009  (Modified Grain method)
    Subcooled liquid VP: 8.71E-008 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):  74.44
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -10.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0455
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9964  (months      )
   Biowin4 (Primary Survey Model) :   3.4785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0198
 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):  1.16E-005 Pa (8.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  68.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.3515 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6574
      Log Koc:  3.818 

 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 = 1.432 (BCF = 27.03)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.951E+009  hours   (1.23E+008 days)
    Half-Life from Model Lake : 3.219E+010  hours   (1.341E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2.13e-005       2.39         1000       
   Water     9.01            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement