ChemSpider 2D Image | 2-(4-Methylphenyl)ethanamine | C9H13N

2-(4-Methylphenyl)ethanamine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID69207

More details:






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

2-(4-Methylphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)ethanamine [ACD/IUPAC Name]
2-(4-Méthylphényl)éthanamine [French] [ACD/IUPAC Name]
221-865-2 [EINECS]
Benzeneethanamine, 4-methyl- [ACD/Index Name]
2-(4-Methylphenyl)Ethan-1-Amine
2-(4-methylphenyl)ethylamine
2-(p-tolyl)ethanamine
2-(p-Tolyl)ethylamine
2-p-tolylethanAmine
More...

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

132020_ALDRICH [DBID]
MFCD00008195 [DBID]
NSC30278 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 214.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.533
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 142.2±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) =  1.89
    Log Kow (Exper. database match) =  1.83
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.154  (Modified Grain method)
    BP  (exp database):  214 deg C
    Subcooled liquid VP: 0.165 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):  2.443e+004
       log Kow used: 1.83 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3366.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-007  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (exp database)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9463
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4112
   Biowin6 (MITI Non-Linear Model):   0.3613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1641
 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):  22 Pa (0.165 mm Hg)
  Log Koa (Koawin est  ): 6.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-007 
       Octanol/air (Koa) model:  4.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-006 
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  3.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1704 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1162
      Log Koc:  3.065 

 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 = 0.709 (BCF = 5.118)
       log Kow used: 1.83 (expkow database)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3510  hours   (146.3 days)
    Half-Life from Model Lake : 3.839E+004  hours   (1600 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.614           6.55         1000       
   Water     32.5            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0972          3.24e+003    0          
     Persistence Time: 434 hr




                    

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