ChemSpider 2D Image | 3-Methyl-2-phenyl-1-butanamine | C11H17N

3-Methyl-2-phenyl-1-butanamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID8055893

More details:

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

3-Methyl-2-phenyl-1-butanamin [German] [ACD/IUPAC Name]
3-Methyl-2-phenyl-1-butanamine [ACD/IUPAC Name]
3-Méthyl-2-phényl-1-butanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, β-(1-methylethyl)- [ACD/Index Name]
106498-32-2 [RN]
196106-01-1 [RN]
3-methyl-2-phenylbutan-1-amine
67152-35-6 [RN]
MFCD06212629 [MDL number]
MFCD16620484
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 236.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 99.1±9.3 °C
Index of Refraction: 1.514
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 26 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 176.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0521  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3574
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  937.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-006  atm-m3/mole
   Group Method:   6.00E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.131E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -4.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2906
   Biowin6 (MITI Non-Linear Model):   0.2244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3740
 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):  6.63 Pa (0.0497 mm Hg)
  Log Koa (Koawin est  ): 6.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-007 
       Octanol/air (Koa) model:  1.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  0.000116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9658 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3617
      Log Koc:  3.558 

 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 = 1.351 (BCF = 22.46)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1248  hours   (52.01 days)
    Half-Life from Model Lake : 1.372E+004  hours   (571.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  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       0.573           6.12         1000       
   Water     26.2            360          1000       
   Soil      73              720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 460 hr

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