ChemSpider 2D Image | N-(tert-Butyl)-3-phenylprop-2-yn-1-amine | C13H17N

N-(tert-Butyl)-3-phenylprop-2-yn-1-amine

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID3904482

More details:

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

2-Propyn-1-amine, N-(1,1-dimethylethyl)-3-phenyl- [ACD/Index Name]
73402-80-9 [RN]
N-(2-Methyl-2-propanyl)-3-phenyl-2-propin-1-amin [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-3-phenyl-2-propyn-1-amine [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-3-phényl-2-propyn-1-amine [French] [ACD/IUPAC Name]
N-(tert-Butyl)-3-phenylprop-2-yn-1-amine
2-methyl-N-(3-phenylprop-2-ynyl)propan-2-amine
AC1NG1GW
AGN-PC-0LG0H5
CTK5D7961
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42519562 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 271.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 116.1±18.1 °C
    Index of Refraction: 1.531
    Molar Refractivity: 60.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 2.54
    ACD/KOC (pH 5.5): 16.15
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 123.13
    ACD/KOC (pH 7.4): 782.30
    Polar Surface Area: 12 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 196.6±5.0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00263  (Modified Grain method)
    Subcooled liquid VP: 0.00743 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):  1025
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  622.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.323E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7564
   Biowin2 (Non-Linear Model)     :   0.8227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.1573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2074
 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):  0.991 Pa (0.00743 mm Hg)
  Log Koa (Koawin est  ): 7.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-006 
       Octanol/air (Koa) model:  2.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  0.00166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2080 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7462
      Log Koc:  3.873 

 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 = 1.736 (BCF = 54.5)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1918  hours   (79.93 days)
    Half-Life from Model Lake : 2.104E+004  hours   (876.7 days)

 Removal In Wastewater Treatment:
    Total removal:               7.33  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           2.55         1000       
   Water     18.8            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.616           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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