ChemSpider 2D Image | N-(1-Phenylethyl)-2-propanamine | C11H17N

N-(1-Phenylethyl)-2-propanamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID3032479

More details:






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

Benzenemethanamine, α-methyl-N-(1-methylethyl)- [ACD/Index Name]
N-(1-Phenylethyl)-2-propanamin [German] [ACD/IUPAC Name]
N-(1-Phenylethyl)-2-propanamine [ACD/IUPAC Name]
N-(1-Phényléthyl)-2-propanamine [French] [ACD/IUPAC Name]
N-(1-Phenylethyl)propan-2-amine
(1-phenylethyl)(propan-2-yl)amine
(R)-N-(1-phenylethyl)propan-2-amine
[(1R)-1-phenylethyl](propan-2-yl)amine
[(1S)-1-phenylethyl](propan-2-yl)amine
[19302-16-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

      Not Available Novochemy [NC-27318]
    • Safety:

      20/21/22 Novochemy [NC-27318]
      20/21/36/37/39 Novochemy [NC-27318]
      GHS07; GHS09 Novochemy [NC-27318]
      H332; H403 Novochemy [NC-27318]
      P332+P313; P305+P351+P338 Novochemy [NC-27318]
      Warning Novochemy [NC-27318]
      Xn Novochemy [NC-27318]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 215.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 76.7±10.9 °C
Index of Refraction: 1.498
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.91
Polar Surface Area: 12 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 181.7±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2424
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2278.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.748E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -3.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.1610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3829
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 6.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  1.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2118 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2541
      Log Koc:  3.405 

 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 = 1.503 (BCF = 31.87)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      239.5  hours   (9.981 days)
    Half-Life from Model Lake :       2720  hours   (113.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.83  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.54  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.257           2.46         1000       
   Water     25.8            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.333           3.24e+003    0          
     Persistence Time: 452 hr




                    

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