ChemSpider 2D Image | 2,4,4-Trimethyl-N-(2-phenylpropyl)-2-pentanamine | C17H29N

2,4,4-Trimethyl-N-(2-phenylpropyl)-2-pentanamine

  • Molecular FormulaC17H29N
  • Average mass247.419 Da
  • Monoisotopic mass247.229996 Da
  • ChemSpider ID11870744

More details:

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

2,4,4-Trimethyl-N-(2-phenylpropyl)-2-pentanamin [German] [ACD/IUPAC Name]
2,4,4-Trimethyl-N-(2-phenylpropyl)-2-pentanamine [ACD/IUPAC Name]
2,4,4-Triméthyl-N-(2-phénylpropyl)-2-pentanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, β-methyl-N-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
(2-phenylpropyl)(2,4,4-trimethylpentan-2-yl)amine
2,4,4-trimethyl-N-(2-phenylpropyl)pentan-2-amine
932259-49-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 318.4±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 118.4±11.4 °C
    Index of Refraction: 1.490
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 8.28
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 3.99
    ACD/KOC (pH 7.4): 14.49
    Polar Surface Area: 12 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 30.4±3.0 dyne/cm
    Molar Volume: 280.5±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000729  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  5.664
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.190E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5985
   Biowin2 (Non-Linear Model)     :   0.3858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1997  (months      )
   Biowin4 (Primary Survey Model) :   3.1635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2772
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4209
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 8.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  9.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  0.00763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1129 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.408E+004
      Log Koc:  4.733 

 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 = 3.486 (BCF = 3064)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.15  hours   (2.298 days)
    Half-Life from Model Lake :      733.5  hours   (30.56 days)

 Removal In Wastewater Treatment:
    Total removal:              87.49  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.69  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0557          3.09         1000       
   Water     5.66            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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