ChemSpider 2D Image | 2-(Aminomethyl)-N,N-dimethylaniline | C9H14N2

2-(Aminomethyl)-N,N-dimethylaniline

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID2041670

More details:

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

2-(Aminomethyl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
2-(Aminomethyl)-N,N-dimethylaniline [ACD/IUPAC Name]
2-(Aminométhyl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
57678-45-2 [RN]
Benzenemethanamine, 2-(dimethylamino)- [ACD/Index Name]
N-[2-(Aminomethyl)phenyl]-N,N-dimethylamine
[2-(aminomethyl)phenyl]dimethylamine
[2-(Aminomethyl)phenyl]dimethylamine, 2-(Dimethylamino)benzylamine
[2-(Aminomethyl)phenyl]dimethylamine; 2-(Dimethylamino)benzylamine
[57678-45-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04037893 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 94.0±17.7 °C
Index of Refraction: 1.579
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 147.4±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0294  (Modified Grain method)
    Subcooled liquid VP: 0.0422 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):  6.641e+004
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1575e+005 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 :   9.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.751E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -6.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.4409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1917
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6097
 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):  5.63 Pa (0.0422 mm Hg)
  Log Koa (Koawin est  ): 7.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-007 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  0.000878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.2158 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185
      Log Koc:  2.267 

 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 = 0.260 (BCF = 1.82)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.383E+004  hours   (3076 days)
    Half-Life from Model Lake : 8.055E+005  hours   (3.356E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0488          1.11         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0948          8.1e+003     0          
     Persistence Time: 783 hr

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