ChemSpider 2D Image | 2-Methyl-1-(2-naphthyl)-2-propanamine | C14H17N

2-Methyl-1-(2-naphthyl)-2-propanamine

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID11379711

More details:

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

198226-63-0 [RN]
2-Methyl-1-(2-naphthyl)-2-propanamin [German] [ACD/IUPAC Name]
2-Methyl-1-(2-naphthyl)-2-propanamine [ACD/IUPAC Name]
2-Methyl-1-(2-naphthyl)propan-2-amine
2-Méthyl-1-(2-naphtyl)-2-propanamine [French] [ACD/IUPAC Name]
2-Methyl-1-(naphthalen-2-yl)propan-2-amine
2-Naphthaleneethanamine, α,α-dimethyl- [ACD/Index Name]
[1,1-Dimethyl-2-(naphthalen-2-yl)ethyl]amine
[198226-63-0] [RN]
2,2-Dimethylnonanoic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 329.1±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: 155.9±11.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.74
    Polar Surface Area: 26 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 193.1±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.000625 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):  578
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.216E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6772
   Biowin2 (Non-Linear Model)     :   0.5356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2228
   Biowin6 (MITI Non-Linear Model):   0.0864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2698
 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):  0.0833 Pa (0.000625 mm Hg)
  Log Koa (Koawin est  ): 8.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.00816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.1561 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+004
      Log Koc:  4.245 

 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 = 1.906 (BCF = 80.61)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5905  hours   (246.1 days)
    Half-Life from Model Lake : 6.454E+004  hours   (2689 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           3.37         1000       
   Water     17.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.96            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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