ChemSpider 2D Image | N-(2-Methoxybenzyl)-1-butanamine | C12H19NO

N-(2-Methoxybenzyl)-1-butanamine

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID3909356

More details:

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

Benzenemethanamine, N-butyl-2-methoxy- [ACD/Index Name]
N-(2-Methoxybenzyl)-1-butanamin [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)-1-butanamine [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)-1-butanamine [French] [ACD/IUPAC Name]
N-(2-methoxybenzyl)butan-1-amine
893611-23-9 [RN]
butyl[(2-methoxyphenyl)methyl]amine
MFCD07409972 [MDL number]
N-(2-Methoxyphenylmethyl)butylamine
N-[(2-methoxyphenyl)methyl]butan-1-amine

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 267.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.6±3.0 kJ/mol
    Flash Point: 111.3±9.8 °C
    Index of Refraction: 1.498
    Molar Refractivity: 60.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.25
    Polar Surface Area: 21 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 204.6±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00285  (Modified Grain method)
    Subcooled liquid VP: 0.00571 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):  1108
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  451.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.542E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0497
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0367  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9583  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4919
   Biowin6 (MITI Non-Linear Model):   0.4175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4034
 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):  0.761 Pa (0.00571 mm Hg)
  Log Koa (Koawin est  ): 8.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-006 
       Octanol/air (Koa) model:  3.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  0.00317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1277 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2457
      Log Koc:  3.390 

 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 = 1.679 (BCF = 47.74)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4378  hours   (182.4 days)
    Half-Life from Model Lake : 4.787E+004  hours   (1995 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.217           2.29         1000       
   Water     24.8            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.491           3.24e+003    0          
     Persistence Time: 471 hr

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