ChemSpider 2D Image | 2-Methylphenethylamine | C9H13N

2-Methylphenethylamine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID1554538

More details:

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

2-(2-Methylphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(2-Methylphenyl)ethanamine [ACD/IUPAC Name]
2-(2-Méthylphényl)éthanamine [French] [ACD/IUPAC Name]
2-(2-methylphenyl)ethylamine
2-Methylphenethylamine
55755-16-3 [RN]
Benzeneethanamine, 2-methyl- [ACD/Index Name]
β-Methylphenylethylamine
β-Methylphenylethylamine
[2-(2-methylphenyl)ethyl]amine
More...

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

MFCD01310827 [DBID]
CCRIS 4693 [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: 221.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 92.5±6.3 °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): -0.58
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) =  1.60
       Exper. Ref:  Kril,MB & Fung,HL (1990)

 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):  0.0974  (Modified Grain method)
    Subcooled liquid VP: 0.104 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):  3.84e+004
       log Kow used: 1.60 (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]:  4.513E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (exp database)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.036
      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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 6.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  2.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  2.13E-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): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (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:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.647           6.55         1000       
   Water     35.6            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 416 hr

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