ChemSpider 2D Image | N-Methyl-N-[(2E)-3-phenyl-2-propen-1-yl]cyclohexanamine | C16H23N

N-Methyl-N-[(2E)-3-phenyl-2-propen-1-yl]cyclohexanamine

  • Molecular FormulaC16H23N
  • Average mass229.361 Da
  • Monoisotopic mass229.183044 Da
  • ChemSpider ID4897957

  • Double-bond stereo - Double-bond stereo

More details:

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

Cyclohexanamine, N-methyl-N-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-Methyl-N-[(2E)-3-phenyl-2-propen-1-yl]cyclohexanamin [German] [ACD/IUPAC Name]
N-Methyl-N-[(2E)-3-phenyl-2-propen-1-yl]cyclohexanamine [ACD/IUPAC Name]
N-Méthyl-N-[(2E)-3-phényl-2-propén-1-yl]cyclohexanamine [French] [ACD/IUPAC Name]
1050652-14-6 [RN]
MFCD05669454 [MDL number]
MS-1147
N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]cyclohexanamine
N-methyl-N-[(E)-3-phenyl-2-propenyl]cyclohexanamine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 350.7±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 150.0±18.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 74.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 5.49
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 17.93
    ACD/KOC (pH 7.4): 82.64
    Polar Surface Area: 3 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 38.3±5.0 dyne/cm
    Molar Volume: 235.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000266  (Modified Grain method)
    Subcooled liquid VP: 0.000642 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):  25.7
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -3.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5612
   Biowin2 (Non-Linear Model)     :   0.3380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1593
   Biowin6 (MITI Non-Linear Model):   0.0586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2590
 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):  0.0856 Pa (0.000642 mm Hg)
  Log Koa (Koawin est  ): 8.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-005 
       Octanol/air (Koa) model:  9.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.00736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.5451 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 176.1451 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9961
      Log Koc:  3.998 

 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 = 2.983 (BCF = 961.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      228.9  hours   (9.538 days)
    Half-Life from Model Lake :       2624  hours   (109.3 days)

 Removal In Wastewater Treatment:
    Total removal:              69.56  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.88  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0417          1.11         1000       
   Water     13.4            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  18.9            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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