ChemSpider 2D Image | 2-{[2-(Benzyloxy)benzyl]amino}-2-methyl-1-propanol | C18H23NO2

2-{[2-(Benzyloxy)benzyl]amino}-2-methyl-1-propanol

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID728424

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

1-Propanol, 2-methyl-2-[[[2-(phenylmethoxy)phenyl]methyl]amino]- [ACD/Index Name]
2-{[2-(Benzyloxy)benzyl]amino}-2-methyl-1-propanol [ACD/IUPAC Name]
2-{[2-(Benzyloxy)benzyl]amino}-2-methyl-1-propanol [German] [ACD/IUPAC Name]
2-{[2-(Benzyloxy)benzyl]amino}-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
2-({[2-(benzyloxy)phenyl]methyl}amino)-2-methylpropan-1-ol
2-(2-Benzyloxy-benzylamino)-2-methyl-propan-1-ol
2-{[2-(Benzyloxy)benzyl]amino}
2-{[2-(benzyloxy)benzyl]amino}-2-methylpropan-1-ol
2-methyl-2-[(2-phenylmethoxyphenyl)methylamino]propan-1-ol
774193-34-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41988692 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 439.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 219.6±24.6 °C
    Index of Refraction: 1.568
    Molar Refractivity: 86.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.13
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 16.56
    ACD/KOC (pH 7.4): 114.15
    Polar Surface Area: 41 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 42.7±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) =  3.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  405.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.96E-009  (Modified Grain method)
        Subcooled liquid VP: 1.24E-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):  269.7
           log Kow used: 3.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  352.64 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.49E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.691E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.22  (KowWin est)
      Log Kaw used:  -10.649  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.869
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0003
       Biowin2 (Non-Linear Model)     :   0.9709
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5047  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5373  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3332
       Biowin6 (MITI Non-Linear Model):   0.1222
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2014
     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):  1.65E-005 Pa (1.24E-007 mm Hg)
      Log Koa (Koawin est  ): 13.869
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.181 
           Octanol/air (Koa) model:  18.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.868 
           Mackay model           :  0.936 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 112.9228 E-12 cm3/molecule-sec
          Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.137 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3853
          Log Koc:  3.586 
    
     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 = 1.130 (BCF = 13.5)
           log Kow used: 3.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.802E+009  hours   (7.507E+007 days)
        Half-Life from Model Lake : 1.965E+010  hours   (8.189E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.06  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.92  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       3.64e-005       2.27         1000       
       Water     12.2            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.457           8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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