ChemSpider 2D Image | MFCD00221505 | C15H17N

MFCD00221505

  • Molecular FormulaC15H17N
  • Average mass211.302 Da
  • Monoisotopic mass211.136093 Da
  • ChemSpider ID8336039
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1S)-2-(4-METHYLPHENYL)-1-PHENYLETHAN-1-AMINE
(1S)-2-(4-Methylphenyl)-1-phenylethanamin [German] [ACD/IUPAC Name]
(1S)-2-(4-Methylphenyl)-1-phenylethanamine [ACD/IUPAC Name]
(1S)-2-(4-Méthylphényl)-1-phényléthanamine [French] [ACD/IUPAC Name]
(1S)-2-(4-methylphenyl)-1-phenylethylamine
(S)-1-Phenyl-2-(p-tolyl)ethylamine
30339-30-1 [RN]
Benzeneethanamine, 4-methyl-α-phenyl-, (αS)- [ACD/Index Name]
MFCD00221505
(S)-1-Phenyl-2-(p-tolyl)ethanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 317.8±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 145.8±11.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.33
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 4.06
    ACD/KOC (pH 7.4): 35.77
    Polar Surface Area: 26 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 203.7±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) =  3.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  328.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  91.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.7E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000428 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):  248.3
           log Kow used: 3.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  32.381 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 :   7.23E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.086E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.74  (KowWin est)
      Log Kaw used:  -5.529  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.269
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0382
       Biowin2 (Non-Linear Model)     :   0.9832
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6290  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4540  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1668
       Biowin6 (MITI Non-Linear Model):   0.0884
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0878
     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):  0.0571 Pa (0.000428 mm Hg)
      Log Koa (Koawin est  ): 9.269
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.26E-005 
           Octanol/air (Koa) model:  0.000456 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0019 
           Mackay model           :  0.00419 
           Octanol/air (Koa) model:  0.0352 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  55.3040 E-12 cm3/molecule-sec
          Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.321 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00304 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.19E+004
          Log Koc:  4.622 
    
     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 = 2.181 (BCF = 151.8)
           log Kow used: 3.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.177E+004  hours   (490.5 days)
        Half-Life from Model Lake : 1.286E+005  hours   (5356 days)
    
     Removal In Wastewater Treatment:
        Total removal:              19.74  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.50  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.141           4.64         1000       
       Water     15.9            900          1000       
       Soil      81.9            1.8e+003     1000       
       Sediment  2.03            8.1e+003     0          
         Persistence Time: 1.21e+003 hr
    
    
    
    
                        

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