ChemSpider 2D Image | N-(1-Allylcyclohexyl)-2-ethyl-6-methylaniline | C18H27N

N-(1-Allylcyclohexyl)-2-ethyl-6-methylaniline

  • Molecular FormulaC18H27N
  • Average mass257.414 Da
  • Monoisotopic mass257.214355 Da
  • ChemSpider ID2934608

More details:






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

Benzenamine, 2-ethyl-6-methyl-N-[1-(2-propen-1-yl)cyclohexyl]- [ACD/Index Name]
N-(1-Allylcyclohexyl)-2-ethyl-6-methylanilin [German] [ACD/IUPAC Name]
N-(1-Allylcyclohexyl)-2-ethyl-6-methylaniline [ACD/IUPAC Name]
N-(1-Allylcyclohexyl)-2-éthyl-6-méthylaniline [French] [ACD/IUPAC Name]
2-ethyl-6-methyl-N-(1-prop-2-enylcyclohexyl)aniline
2-ethyl-6-methyl-N-[1-(prop-2-en-1-yl)cyclohexyl]aniline
705269-18-7 [RN]
AB01332844-02
AC1MV6H1
AGN-PC-0KYVA2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-760/41771198 [DBID]
EU-0082828 [DBID]
ZINC03905452 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 371.3±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 182.2±17.5 °C
    Index of Refraction: 1.546
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 2495.15
    ACD/KOC (pH 5.5): 6502.35
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8835.31
    ACD/KOC (pH 7.4): 23024.75
    Polar Surface Area: 12 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 268.1±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) =  6.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  345.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  109.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.46E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000168 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):  0.03502
           log Kow used: 6.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.32788 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.14E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.379E-004 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.78  (KowWin est)
      Log Kaw used:  -3.058  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.838
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3167
       Biowin2 (Non-Linear Model)     :   0.0422
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1335  (months      )
       Biowin4 (Primary Survey Model) :   3.0775  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0337
       Biowin6 (MITI Non-Linear Model):   0.0301
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4300
     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):  0.0224 Pa (0.000168 mm Hg)
      Log Koa (Koawin est  ): 9.838
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000134 
           Octanol/air (Koa) model:  0.00169 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00481 
           Mackay model           :  0.0106 
           Octanol/air (Koa) model:  0.119 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  99.4602 E-12 cm3/molecule-sec
          Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.290 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8301
          Log Koc:  3.919 
    
     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 = 4.519 (BCF = 3.304e+004)
           log Kow used: 6.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      45.53  hours   (1.897 days)
        Half-Life from Model Lake :      631.3  hours   (26.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.72  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.94  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       0.0244          2.32         1000       
       Water     1.7             1.44e+003    1000       
       Soil      31.2            2.88e+003    1000       
       Sediment  67.1            1.3e+004     0          
         Persistence Time: 4.45e+003 hr
    
    
    
    
                        

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