ChemSpider 2D Image | N-(2,3,4-Trimethoxybenzyl)-1-butanamine | C14H23NO3

N-(2,3,4-Trimethoxybenzyl)-1-butanamine

  • Molecular FormulaC14H23NO3
  • Average mass253.337 Da
  • Monoisotopic mass253.167801 Da
  • ChemSpider ID1420672

More details:

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

Benzenemethanamine, N-butyl-2,3,4-trimethoxy- [ACD/Index Name]
N-(2,3,4-Trimethoxybenzyl)-1-butanamin [German] [ACD/IUPAC Name]
N-(2,3,4-Trimethoxybenzyl)-1-butanamine [ACD/IUPAC Name]
N-(2,3,4-Triméthoxybenzyl)-1-butanamine [French] [ACD/IUPAC Name]
794551-45-4 [RN]
AC1LYE67
AGN-PC-0K9E7J
AKOS000235017
atoms 18 bonds 18
butyl[(2,3,4-trimethoxyphenyl)methyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-360/42766936 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 330.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 142.3±16.0 °C
    Index of Refraction: 1.492
    Molar Refractivity: 73.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.25
    Polar Surface Area: 40 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 252.6±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000269 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):  1628
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.477E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -7.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2849
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7877  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0259  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6880
   Biowin6 (MITI Non-Linear Model):   0.5932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7912
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0359 Pa (0.000269 mm Hg)
  Log Koa (Koawin est  ): 10.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-005 
       Octanol/air (Koa) model:  0.00306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00301 
       Mackay model           :  0.00665 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.5882 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.778 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5705
      Log Koc:  3.756 

 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 = 1.240 (BCF = 17.38)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+006  hours   (5.974E+004 days)
    Half-Life from Model Lake : 1.564E+007  hours   (6.517E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0105          0.893        1000       
   Water     19.5            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 701 hr

    Click to predict properties on the Chemicalize site


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