ChemSpider 2D Image | 2-Methylanilinium | C7H10N

2-Methylanilinium

  • Molecular FormulaC7H10N
  • Average mass108.160 Da
  • Monoisotopic mass108.080772 Da
  • ChemSpider ID3012452

  • Charge - Charge

More details:

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

2-Methylanilinium [German] [ACD/IUPAC Name]
2-Methylanilinium [ACD/IUPAC Name]
2-Méthylanilinium [French] [ACD/IUPAC Name]
Benzenaminium, 2-methyl- [ACD/Index Name]

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

Density:
Boiling Point: 200.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.06
ACD/KOC (pH 5.5): 137.56
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.68
ACD/KOC (pH 7.4): 149.64
Polar Surface Area: 28 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.62
    Log Kow (Exper. database match) =  1.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -16.3 deg C
    BP  (exp database):  200.3 deg C
    VP  (exp database):  2.60E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8292
       log Kow used: 1.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.66e+004 mg/L (25 deg C)
        Exper. Ref:  HUYSKENS,P ET AL. (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6449 mg/L
    Wat Sol (Exper. database match) =  16600.00
       Exper. Ref:  HUYSKENS,P ET AL. (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-006  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
   Exper Database: 1.98E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.037E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (exp database)
  Log Kaw used:  -4.092  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5175
   Biowin2 (Non-Linear Model)     :   0.5392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3100
   Biowin6 (MITI Non-Linear Model):   0.2677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  34.7 Pa (0.26 mm Hg)
  Log Koa (Koawin est  ): 5.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-008 
       Octanol/air (Koa) model:  6.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.13E-006 
       Mackay model           :  6.92E-006 
       Octanol/air (Koa) model:  5.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0953 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.04
      Log Koc:  1.869 

 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 = 0.316 (BCF = 2.072)
       log Kow used: 1.32 (expkow database)

 Volatilization from Water:
    Henry LC:  1.98E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      307.2  hours   (12.8 days)
    Half-Life from Model Lake :       3438  hours   (143.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           1.94         1000       
   Water     41              360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 364 hr

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