ChemSpider 2D Image | N-Phenethylpropan-1-amine | C11H17N

N-Phenethylpropan-1-amine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID2394524

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

(2-phenylethyl)(propyl)amine
(2-phenylethyl)propylamine
27906-91-8 [RN]
Benzeneethanamine, N-propyl- [ACD/Index Name]
MFCD03724002 [MDL number]
N-(2-Phenylethyl)-1-propanamin [German] [ACD/IUPAC Name]
N-(2-Phenylethyl)-1-propanamine [ACD/IUPAC Name]
N-(2-Phényléthyl)-1-propanamine [French] [ACD/IUPAC Name]
N-(2-Phenylethyl)propan-1-amine
N-Phenethylpropan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02561765 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 241.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.8±3.0 kJ/mol
    Flash Point: 101.1±10.9 °C
    Index of Refraction: 1.502
    Molar Refractivity: 53.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    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): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.09
    Polar Surface Area: 12 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 180.6±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) =  2.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  245.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  24.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0348  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2813
           log Kow used: 2.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  811.32 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:   7.73E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.658E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.79  (KowWin est)
      Log Kaw used:  -3.892  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.682
          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)    :   0.3938
       Biowin6 (MITI Non-Linear Model):   0.3345
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6310
     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):  4.49 Pa (0.0337 mm Hg)
      Log Koa (Koawin est  ): 6.682
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.68E-007 
           Octanol/air (Koa) model:  1.18E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.41E-005 
           Mackay model           :  5.34E-005 
           Octanol/air (Koa) model:  9.44E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.6780 E-12 cm3/molecule-sec
          Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.400 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3382
          Log Koc:  3.529 
    
     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 = 1.445 (BCF = 27.87)
           log Kow used: 2.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.73E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      969.1  hours   (40.38 days)
        Half-Life from Model Lake : 1.068E+004  hours   (445 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.29  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.14  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.283           2.8          1000       
       Water     26              360          1000       
       Soil      73.4            720          1000       
       Sediment  0.296           3.24e+003    0          
         Persistence Time: 455 hr
    
    
    
    
                        

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