ChemSpider 2D Image | 1-(4-Methylphenyl)ethanamine | C9H13N

1-(4-Methylphenyl)ethanamine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID501930

More details:






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

1-(4-Methylphenyl)ethanamin [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)ethanamine [ACD/IUPAC Name]
1-(4-Méthylphényl)éthanamine [French] [ACD/IUPAC Name]
1-(p-tolyl)ethanamine
1-p-Tolylethanamine
586-70-9 [RN]
Benzenemethanamine, α,4-dimethyl- [ACD/Index Name]
ZY1&R D1 [WLN]
α,4-Dimethylbenzenemethanamine
[586-70-9]

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

549134_ALDRICH [DBID]
MFCD02177111 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 208.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 84.2±6.3 °C
Index of Refraction: 1.530
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.41
Polar Surface Area: 26 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 143.0±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.201  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.635e+004
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5641.7 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 :   8.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8917
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4082
   Biowin6 (MITI Non-Linear Model):   0.3560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2134
 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):  24.8 Pa (0.186 mm Hg)
  Log Koa (Koawin est  ): 6.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-007 
       Octanol/air (Koa) model:  7.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-006 
       Mackay model           :  9.68E-006 
       Octanol/air (Koa) model:  5.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4708 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  994.3
      Log Koc:  2.998 

 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 = 0.866 (BCF = 7.351)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        761  hours   (31.71 days)
    Half-Life from Model Lake :       8399  hours   (350 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.6             5.64         1000       
   Water     31.3            360          1000       
   Soil      68              720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 422 hr




                    

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