ChemSpider 2D Image | 2-({3-[(4-Chlorobenzyl)oxy]benzyl}amino)-1-butanol | C18H22ClNO2

2-({3-[(4-Chlorobenzyl)oxy]benzyl}amino)-1-butanol

  • Molecular FormulaC18H22ClNO2
  • Average mass319.826 Da
  • Monoisotopic mass319.133911 Da
  • ChemSpider ID3903340

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

1-Butanol, 2-[[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]amino]- [ACD/Index Name]
2-({3-[(4-Chlorbenzyl)oxy]benzyl}amino)-1-butanol [German] [ACD/IUPAC Name]
2-({3-[(4-Chlorobenzyl)oxy]benzyl}amino)-1-butanol [ACD/IUPAC Name]
2-({3-[(4-Chlorobenzyl)oxy]benzyl}amino)-1-butanol [French] [ACD/IUPAC Name]
2-({3-[(4-Chlorobenzyl)oxy]benzyl}
2-({3-[(4-chlorobenzyl)oxy]benzyl}amino)butan-1-ol
2-[({3-[(4-chlorophenyl)methoxy]phenyl}methyl)amino]butan-1-ol
2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
2-[3-(4-Chloro-benzyloxy)-benzylamino]-butan-1-ol
893610-42-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42243843 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 478.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 243.2±25.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 1.05
    ACD/KOC (pH 5.5): 5.64
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 36.93
    ACD/KOC (pH 7.4): 198.61
    Polar Surface Area: 41 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 275.1±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  44.36
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.823E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -10.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8573
   Biowin2 (Non-Linear Model)     :   0.7166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1594
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0497
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.2617 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8049
      Log Koc:  3.906 

 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 = 1.656 (BCF = 45.25)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+009  hours   (1.072E+008 days)
    Half-Life from Model Lake : 2.807E+010  hours   (1.169E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000122        1.55         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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