ChemSpider 2D Image | 1-(2,6-Dibutylphenyl)methanamine | C15H25N

1-(2,6-Dibutylphenyl)methanamine

  • Molecular FormulaC15H25N
  • Average mass219.366 Da
  • Monoisotopic mass219.198700 Da
  • ChemSpider ID167057

More details:






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

1-(2,6-Dibutylphenyl)methanamin [German] [ACD/IUPAC Name]
1-(2,6-Dibutylphenyl)methanamine [ACD/IUPAC Name]
1-(2,6-Dibutylphényl)méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 2,6-dibutyl- [ACD/Index Name]
(2,6-Dibutylphenyl)methanamine
10.1016/j.bmc.2014.01.037
150747-59-4 [RN]
18073-24-0 [RN]
2,6-dibutylbenzylamine
Benzenemethanamine,2,6-dibutyl-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 313.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 130.0±9.1 °C
Index of Refraction: 1.512
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 5.18
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 12.85
ACD/KOC (pH 7.4): 59.34
Polar Surface Area: 26 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 241.1±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)
    Subcooled liquid VP: 0.000677 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):  15.27
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3642 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 :   4.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -3.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1231
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9756  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1488
   Biowin6 (MITI Non-Linear Model):   0.0872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2145
 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):  0.0903 Pa (0.000677 mm Hg)
  Log Koa (Koawin est  ): 8.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-005 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1098 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.594E+004
      Log Koc:  4.662 

 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 = 3.235 (BCF = 1718)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      214.1  hours   (8.919 days)
    Half-Life from Model Lake :       2459  hours   (102.5 days)

 Removal In Wastewater Treatment:
    Total removal:              80.91  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.18  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.372           4.93         1000       
   Water     17              360          1000       
   Soil      58.2            720          1000       
   Sediment  24.5            3.24e+003    0          
     Persistence Time: 598 hr




                    

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