ChemSpider 2D Image | Ethyl 1-amino-3-cyclohexyl-3-methyl-3,4-dihydro-2-naphthalenecarboxylate | C20H27NO2

Ethyl 1-amino-3-cyclohexyl-3-methyl-3,4-dihydro-2-naphthalenecarboxylate

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID2153244

More details:






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

1-Amino-3-cyclohexyl-3-méthyl-3,4-dihydro-2-naphtalènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-amino-3-cyclohexyl-3,4-dihydro-3-methyl-, ethyl ester [ACD/Index Name]
Ethyl 1-amino-3-cyclohexyl-3-methyl-3,4-dihydro-2-naphthalenecarboxylate [ACD/IUPAC Name]
ethyl 1-amino-3-cyclohexyl-3-methyl-3,4-dihydronaphthalene-2-carboxylate
Ethyl-1-amino-3-cyclohexyl-3-methyl-3,4-dihydro-2-naphthalincarboxylat [German] [ACD/IUPAC Name]
1-Amino-3-cyclohexyl-3-methyl-3,4-dihydro-naphthalene-2-carboxylic acid ethyl ester
375836-25-2 [RN]
ethyl 1-amino-3-cyclohexyl-3-methyl-4H-naphthalene-2-carboxylate

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

BIM-0038720.P001 [DBID]
CBMicro_038769 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 461.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 278.3±23.2 °C
    Index of Refraction: 1.558
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 6792.09
    ACD/KOC (pH 5.5): 16503.15
    ACD/LogD (pH 7.4): 5.65
    ACD/BCF (pH 7.4): 11579.71
    ACD/KOC (pH 7.4): 28135.92
    Polar Surface Area: 52 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 285.8±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) =  5.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  155.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
        Subcooled liquid VP: 5.46E-006 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):  1.876
           log Kow used: 5.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.3067 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.89E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.628E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.56  (KowWin est)
      Log Kaw used:  -6.928  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.488
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7971
       Biowin2 (Non-Linear Model)     :   0.9309
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3842  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4458  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3628
       Biowin6 (MITI Non-Linear Model):   0.1106
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3463
     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):  0.000728 Pa (5.46E-006 mm Hg)
      Log Koa (Koawin est  ): 12.488
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00412 
           Octanol/air (Koa) model:  0.755 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.13 
           Mackay model           :  0.248 
           Octanol/air (Koa) model:  0.984 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  62.3082 E-12 cm3/molecule-sec
          Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.060 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.921E+004
          Log Koc:  4.772 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.238  years  
      Kb Half-Life at pH 7:     112.381  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.578 (BCF = 3787)
           log Kow used: 5.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.587E+005  hours   (1.494E+004 days)
        Half-Life from Model Lake : 3.913E+006  hours   (1.63E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              88.99  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.24  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       0.0133          3.13         1000       
       Water     5.43            900          1000       
       Soil      55.7            1.8e+003     1000       
       Sediment  38.9            8.1e+003     0          
         Persistence Time: 2.62e+003 hr
    
    
    
    
                        

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