ChemSpider 2D Image | 1-Allyl-1-p-tolylbut-3-enylamine | C14H19N

1-Allyl-1-p-tolylbut-3-enylamine

  • Molecular FormulaC14H19N
  • Average mass201.307 Da
  • Monoisotopic mass201.151749 Da
  • ChemSpider ID1030782

More details:

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

189167-67-7 [RN]
1-Allyl-1-p-tolylbut-3-enylamine
4-(4-Methylphenyl)-1,6-heptadien-4-amin [German] [ACD/IUPAC Name]
4-(4-Methylphenyl)-1,6-heptadien-4-amine [ACD/IUPAC Name]
4-(4-Méthylphényl)-1,6-heptadién-4-amine [French] [ACD/IUPAC Name]
4-(4-methylphenyl)hepta-1,6-dien-4-amine
Benzenemethanamine, 4-methyl-α,α-di-2-propen-1-yl- [ACD/Index Name]
[1-allyl-1-(4-methylphenyl)but-3-en-1-yl]amine
1-allyl-1-(4-methylphenyl)-3-butenylamine
1-Allyl-1-p-tolyl-but-3-enylamine
More...

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

AN-329/15537732 [DBID]
BAS 02932646 [DBID]
EU-0081113 [DBID]
MFCD02735476 [DBID]
TimTec1_006944 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 297.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 123.5±14.1 °C
    Index of Refraction: 1.527
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.76
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 4.39
    ACD/KOC (pH 7.4): 32.58
    Polar Surface Area: 26 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 215.8±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00137  (Modified Grain method)
    Subcooled liquid VP: 0.00351 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):  118.4
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -4.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6763
   Biowin2 (Non-Linear Model)     :   0.5284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4244
   Biowin6 (MITI Non-Linear Model):   0.2053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4635
 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):  0.468 Pa (0.00351 mm Hg)
  Log Koa (Koawin est  ): 8.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-006 
       Octanol/air (Koa) model:  4.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000231 
       Mackay model           :  0.000513 
       Octanol/air (Koa) model:  0.00354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1402 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.929E+004
      Log Koc:  4.285 

 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 = 2.518 (BCF = 329.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      406.7  hours   (16.94 days)
    Half-Life from Model Lake :       4555  hours   (189.8 days)

 Removal In Wastewater Treatment:
    Total removal:              38.95  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.49  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       0.103           2.46         1000       
   Water     16.5            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  5.91            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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