ChemSpider 2D Image | N-(CYCLOHEXYLMETHYL)BENZYLAMINE | C14H21N

N-(CYCLOHEXYLMETHYL)BENZYLAMINE

  • Molecular FormulaC14H21N
  • Average mass203.323 Da
  • Monoisotopic mass203.167404 Da
  • ChemSpider ID1030795

More details:






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

4352-47-0 [RN]
Benzenemethanamine, N-(cyclohexylmethyl)- [ACD/Index Name]
N-(CYCLOHEXYLMETHYL)BENZYLAMINE
N-Benzyl-1-cyclohexylmethanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-cyclohexylmethanamine [ACD/IUPAC Name]
N-Benzyl-1-cyclohexylméthanamine [French] [ACD/IUPAC Name]
[4352-47-0] [RN]
AGN-PC-0K28YB
Benzenemethanamine,N-(cyclohexylmethyl)-
benzyl(cyclohexylmethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/34876009 [DBID]
BAS 06978020 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 301.0±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 134.1±11.4 °C
    Index of Refraction: 1.522
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.54
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 1.74
    ACD/KOC (pH 7.4): 10.23
    Polar Surface Area: 12 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 213.5±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) =  4.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  301.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  61.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000841  (Modified Grain method)
        Subcooled liquid VP: 0.00184 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):  91.89
           log Kow used: 4.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  164.86 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.24E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.449E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.30  (KowWin est)
      Log Kaw used:  -3.878  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.178
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9327
       Biowin2 (Non-Linear Model)     :   0.9539
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7963  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6026  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2864
       Biowin6 (MITI Non-Linear Model):   0.1584
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2124
     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):  0.245 Pa (0.00184 mm Hg)
      Log Koa (Koawin est  ): 8.178
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22E-005 
           Octanol/air (Koa) model:  3.7E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000441 
           Mackay model           :  0.000977 
           Octanol/air (Koa) model:  0.00295 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  97.8906 E-12 cm3/molecule-sec
          Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.311 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000709 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.168E+004
          Log Koc:  4.336 
    
     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 = 2.608 (BCF = 405.4)
           log Kow used: 4.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      259.1  hours   (10.8 days)
        Half-Life from Model Lake :       2946  hours   (122.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:              45.34  percent
        Total biodegradation:        0.44  percent
        Total sludge adsorption:    44.80  percent
        Total to Air:                0.10  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.252           2.62         1000       
       Water     22.8            360          1000       
       Soil      71.3            720          1000       
       Sediment  5.61            3.24e+003    0          
         Persistence Time: 486 hr
    
    
    
    
                        

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