ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-2,4,4-trimethyl-2-pentanamine | C17H29NO2

N-(3,4-Dimethoxybenzyl)-2,4,4-trimethyl-2-pentanamine

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID3910148

More details:






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

Benzenemethanamine, 3,4-dimethoxy-N-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-2,4,4-trimethyl-2-pentanamin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-2,4,4-trimethyl-2-pentanamine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-2,4,4-triméthyl-2-pentanamine [French] [ACD/IUPAC Name]
(3,4-Dimethoxy-benzyl)-(1,1,3,3-tetramethyl-butyl)-amine
880813-57-0 [RN]
AC1NGEJN
AGN-PC-0LG4EV
AKOS001479573
AN-465/43013548
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 0.9±0.1 g/cm3
    Boiling Point: 352.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 157.6±13.2 °C
    Index of Refraction: 1.489
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.21
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 4.93
    ACD/KOC (pH 7.4): 27.06
    Polar Surface Area: 30 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 30.7±3.0 dyne/cm
    Molar Volume: 294.7±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) =  4.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  336.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  109.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.12E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000276 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):  28.98
           log Kow used: 4.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.245 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.41E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.227E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.40  (KowWin est)
      Log Kaw used:  -5.856  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.256
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6643
       Biowin2 (Non-Linear Model)     :   0.7687
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0656  (months      )
       Biowin4 (Primary Survey Model) :   3.3352  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4611
       Biowin6 (MITI Non-Linear Model):   0.1707
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1237
     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):  0.0368 Pa (0.000276 mm Hg)
      Log Koa (Koawin est  ): 10.256
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.15E-005 
           Octanol/air (Koa) model:  0.00443 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00294 
           Mackay model           :  0.00648 
           Octanol/air (Koa) model:  0.261 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 121.8159 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.054 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00471 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9173
          Log Koc:  3.963 
    
     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 = 2.685 (BCF = 483.8)
           log Kow used: 4.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.87E+004  hours   (1196 days)
        Half-Life from Model Lake : 3.133E+005  hours   (1.305E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              50.68  percent
        Total biodegradation:        0.48  percent
        Total sludge adsorption:    50.20  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       0.0404          2.11         1000       
       Water     11.1            1.44e+003    1000       
       Soil      80.2            2.88e+003    1000       
       Sediment  8.68            1.3e+004     0          
         Persistence Time: 2e+003 hr
    
    
    
    
                        

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