ChemSpider 2D Image | 1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanamine | C18H29N

1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanamine

  • Molecular FormulaC18H29N
  • Average mass259.430 Da
  • Monoisotopic mass259.230011 Da
  • ChemSpider ID2967017

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

1-(3-Éthyl-5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalényl)éthanamine [French] [ACD/IUPAC Name]
1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanamine [ACD/IUPAC Name]
1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalinyl)ethanamin [German] [ACD/IUPAC Name]
1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
2-Naphthalenemethanamine, 3-ethyl-5,6,7,8-tetrahydro-α,5,5,8,8-pentamethyl- [ACD/Index Name]
(1R)-1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanamine
1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethylamine
1-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethylamine
1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanamine
448907-05-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14826002 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 329.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 136.1±9.1 °C
    Index of Refraction: 1.507
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.18
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 3.89
    ACD/KOC (pH 5.5): 12.21
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 13.74
    ACD/KOC (pH 7.4): 43.18
    Polar Surface Area: 26 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 33.4±3.0 dyne/cm
    Molar Volume: 283.2±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) =  6.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  330.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  112.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.19E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000373 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):  1.357
           log Kow used: 6.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.2826 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.30E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.306E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.09  (KowWin est)
      Log Kaw used:  -2.275  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.365
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4100
       Biowin2 (Non-Linear Model)     :   0.0469
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2260  (months      )
       Biowin4 (Primary Survey Model) :   3.2098  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1619
       Biowin6 (MITI Non-Linear Model):   0.0301
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6595
     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):  0.0497 Pa (0.000373 mm Hg)
      Log Koa (Koawin est  ): 8.365
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.03E-005 
           Octanol/air (Koa) model:  5.69E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00217 
           Mackay model           :  0.0048 
           Octanol/air (Koa) model:  0.00453 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 311.1308 E-12 cm3/molecule-sec
          Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.752 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
          Half-Life =     0.033 Days (at 7E11 mol/cm3)
          Half-Life =     47.976 Min
       Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.97E+004
          Log Koc:  4.901 
    
     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 = 3.986 (BCF = 9676)
           log Kow used: 6.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.00013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      8.898  hours
        Half-Life from Model Lake :      232.1  hours   (9.672 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.52  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.64  percent
        Total to Air:                0.11  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.00621         0.406        1000       
       Water     2.62            1.44e+003    1000       
       Soil      39.1            2.88e+003    1000       
       Sediment  58.3            1.3e+004     0          
         Persistence Time: 3.54e+003 hr
    
    
    
    
                        

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