ChemSpider 2D Image | N-[3-(Benzyloxy)-4-methoxybenzyl]-3-pentanamine | C20H27NO2

N-[3-(Benzyloxy)-4-methoxybenzyl]-3-pentanamine

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID762523

More details:






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

Benzenemethanamine, N-(1-ethylpropyl)-4-methoxy-3-(phenylmethoxy)- [ACD/Index Name]
N-[3-(Benzyloxy)-4-methoxybenzyl]-3-pentanamin [German] [ACD/IUPAC Name]
N-[3-(Benzyloxy)-4-methoxybenzyl]-3-pentanamine [ACD/IUPAC Name]
N-[3-(Benzyloxy)-4-méthoxybenzyl]-3-pentanamine [French] [ACD/IUPAC Name]
(3-Benzyloxy-4-methoxy-benzyl)-(1-ethyl-propyl)-amine
{[3-(BENZYLOXY)-4-METHOXYPHENYL]METHYL}(PENTAN-3-YL)AMINE
423733-50-0 [RN]
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]pentan-3-amine
N-[3-(benzyloxy)-4-methoxybenzyl]pentan-3-amine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 424.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 185.9±15.4 °C
    Index of Refraction: 1.538
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 1.30
    ACD/KOC (pH 5.5): 5.73
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 13.31
    ACD/KOC (pH 7.4): 58.60
    Polar Surface Area: 30 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 306.2±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) =  4.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  402.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.88E-007  (Modified Grain method)
        Subcooled liquid VP: 7.32E-006 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):  8.652
           log Kow used: 4.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.61643 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.18E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.326E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.78  (KowWin est)
      Log Kaw used:  -7.317  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.097
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1441
       Biowin2 (Non-Linear Model)     :   0.9974
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4367  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5979  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2071
       Biowin6 (MITI Non-Linear Model):   0.0671
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4569
     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):  0.000976 Pa (7.32E-006 mm Hg)
      Log Koa (Koawin est  ): 12.097
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00307 
           Octanol/air (Koa) model:  0.307 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0999 
           Mackay model           :  0.197 
           Octanol/air (Koa) model:  0.961 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 159.2073 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.806 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.194E+005
          Log Koc:  5.077 
    
     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 = 2.980 (BCF = 954.4)
           log Kow used: 4.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.784E+005  hours   (3.66E+004 days)
        Half-Life from Model Lake : 9.583E+006  hours   (3.993E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              69.53  percent
        Total biodegradation:        0.62  percent
        Total sludge adsorption:    68.91  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       0.00751         1.61         1000       
       Water     9.67            900          1000       
       Soil      76.7            1.8e+003     1000       
       Sediment  13.6            8.1e+003     0          
         Persistence Time: 1.95e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement