ChemSpider 2D Image | 1-(4-Butoxy-3-methoxyphenyl)methanamine | C12H19NO2

1-(4-Butoxy-3-methoxyphenyl)methanamine

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID5481701

More details:

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

1-(4-Butoxy-3-methoxyphenyl)methanamin [German] [ACD/IUPAC Name]
1-(4-Butoxy-3-methoxyphenyl)methanamine [ACD/IUPAC Name]
1-(4-Butoxy-3-méthoxyphényl)méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-butoxy-3-methoxy- [ACD/Index Name]
(4-butoxy-3-methoxybenzyl)amine
(4-butoxy-3-methoxyphenyl)methanamine
(4-butoxy-3-methoxyphenyl)methylamine
[854180-43-1] [RN]
4-Butoxy-3-methoxy-benzylamine
854180-43-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 312.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 155.8±31.0 °C
    Index of Refraction: 1.511
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): -1.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.84
    Polar Surface Area: 44 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 206.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000337  (Modified Grain method)
    Subcooled liquid VP: 0.00134 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):  5406
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -6.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1740
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9432  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6313
   Biowin6 (MITI Non-Linear Model):   0.6005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 8.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  0.000186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.0146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0816 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1262
      Log Koc:  3.101 

 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 = 0.984 (BCF = 9.648)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+005  hours   (7044 days)
    Half-Life from Model Lake : 1.844E+006  hours   (7.685E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0717          2.88         1000       
   Water     22.9            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 629 hr

    Click to predict properties on the Chemicalize site


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