ChemSpider 2D Image | N-Methyl-N-(2-phenylethyl)cyclohexanamine | C15H23N

N-Methyl-N-(2-phenylethyl)cyclohexanamine

  • Molecular FormulaC15H23N
  • Average mass217.350 Da
  • Monoisotopic mass217.183044 Da
  • ChemSpider ID3009356

More details:






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

Benzeneethanamine, N-cyclohexyl-N-methyl- [ACD/Index Name]
N-Methyl-N-(2-phenylethyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-Methyl-N-(2-phenylethyl)cyclohexanamine [ACD/IUPAC Name]
N-Méthyl-N-(2-phényléthyl)cyclohexanamine [French] [ACD/IUPAC Name]
70160-97-3 [RN]
MFCD05669453 [MDL number]
MS-1145
N-methyl-N-phenethylcyclohexanamine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 321.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 135.0±18.9 °C
    Index of Refraction: 1.533
    Molar Refractivity: 70.2±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.37
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 4.29
    ACD/KOC (pH 7.4): 20.38
    Polar Surface Area: 3 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 226.2±5.0 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) =  4.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  302.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  57.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00085  (Modified Grain method)
        Subcooled liquid VP: 0.0017 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):  79.41
           log Kow used: 4.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  56.68 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.12E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.061E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.28  (KowWin est)
      Log Kaw used:  -3.536  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.816
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6216
       Biowin2 (Non-Linear Model)     :   0.5189
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4112  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1825  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1270
       Biowin6 (MITI Non-Linear Model):   0.0685
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2337
     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):  0.227 Pa (0.0017 mm Hg)
      Log Koa (Koawin est  ): 7.816
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.32E-005 
           Octanol/air (Koa) model:  1.61E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000478 
           Mackay model           :  0.00106 
           Octanol/air (Koa) model:  0.00128 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 118.3037 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.085 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5401
          Log Koc:  3.732 
    
     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 = 2.599 (BCF = 397.3)
           log Kow used: 4.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      122.7  hours   (5.114 days)
        Half-Life from Model Lake :       1463  hours   (60.94 days)
    
     Removal In Wastewater Treatment:
        Total removal:              44.35  percent
        Total biodegradation:        0.43  percent
        Total sludge adsorption:    43.70  percent
        Total to Air:                0.22  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0934          2.17         1000       
       Water     15.8            900          1000       
       Soil      76.9            1.8e+003     1000       
       Sediment  7.17            8.1e+003     0          
         Persistence Time: 1.12e+003 hr
    
    
    
    
                        

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