ChemSpider 2D Image | 4-[(Isopropylamino)methyl]-N,N-dimethylaniline | C12H20N2

4-[(Isopropylamino)methyl]-N,N-dimethylaniline

  • Molecular FormulaC12H20N2
  • Average mass192.301 Da
  • Monoisotopic mass192.162643 Da
  • ChemSpider ID2054591

More details:

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

4-[(Isopropylamino)methyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(Isopropylamino)methyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(Isopropylamino)méthyl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-(dimethylamino)-N-(1-methylethyl)- [ACD/Index Name]
137379-64-7 [RN]
4-((Isopropylamino)methyl)-N,N-dimethylaniline
N,N-Dimethyl-4-([(propan-2-yl)amino]methyl)aniline
N,N-dimethyl-4-[(propan-2-ylamino)methyl]aniline
N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline
N1,N1-Dimethyl-4-[(Isopropylamino)Methyl]Aniline

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

MFCD00114084 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 281.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±3.0 kJ/mol
    Flash Point: 104.3±11.4 °C
    Index of Refraction: 1.534
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): -0.48
    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): 1.33
    Polar Surface Area: 15 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 202.4±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00567  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  2813
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.100E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6046
   Biowin2 (Non-Linear Model)     :   0.3026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0166
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9347
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 8.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  6.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.00529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.5924 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.320 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  716
      Log Koc:  2.855 

 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 = 1.319 (BCF = 20.82)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.16E+004  hours   (899.8 days)
    Half-Life from Model Lake : 2.357E+005  hours   (9821 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0382          0.877        1000       
   Water     21.2            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.217           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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