ChemSpider 2D Image | 2-Methyl-1-phenyl-propylamine | C10H15N

2-Methyl-1-phenyl-propylamine

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID4144217

More details:






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

2-Methyl-1-phenyl-1-propanamin [German] [ACD/IUPAC Name]
2-Methyl-1-phenyl-1-propanamine [ACD/IUPAC Name]
2-Méthyl-1-phényl-1-propanamine [French] [ACD/IUPAC Name]
2-methyl-1-phenylpropan-1-amine
2-Methyl-1-phenyl-propylamine
6668-27-5 [RN]
Benzenemethanamine, α-(1-methylethyl)- [ACD/Index Name]
(1R)-2-Methyl-1-phenyl-1-propanamine [ACD/IUPAC Name]
(2-methyl-1-phenylpropyl)amine
(2-methyl-1-phenylpropyl)amine|2-methyl-1-phenylpropan-1-amine
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38484]
    • Safety:

      20/21/22 Novochemy [NC-38484]
      20/21/36/37/39 Novochemy [NC-38484]
      GHS07; GHS09 Novochemy [NC-38484]
      H332; H403 Novochemy [NC-38484]
      P309+P311; P211; P242 Novochemy [NC-38484]
      R52/53 Novochemy [NC-38484]
      Warning Novochemy [NC-38484]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 217.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 91.0±9.3 °C
Index of Refraction: 1.519
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 26 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 160.1±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.137  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7008
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2950.2 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 :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.839E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2829
   Biowin6 (MITI Non-Linear Model):   0.2201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4625
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 6.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  8.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5384 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1872
      Log Koc:  3.272 

 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 = 1.145 (BCF = 13.95)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      501.4  hours   (20.89 days)
    Half-Life from Model Lake :       5572  hours   (232.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.52            5.08         1000       
   Water     28              360          1000       
   Soil      71.3            720          1000       
   Sediment  0.167           3.24e+003    0          
     Persistence Time: 441 hr




                    

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