ChemSpider 2D Image | methyl[(1-methylpyrrol-2-yl)methyl]amine | C7H12N2

methyl[(1-methylpyrrol-2-yl)methyl]amine

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID934866

More details:

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

1H-Pyrrole-2-methanamine, N,1-dimethyl- [ACD/Index Name]
26052-09-5 [RN]
Methyl-(1-methyl-1H-pyrrol-2-ylmethyl)-amine
methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
methyl[(1-methylpyrrol-2-yl)methyl]amine
N-METHYL(1-METHYL-1H-PYRROL-2-YL)METHANAMINE
N-Methyl-1-(1-methyl-1H-pyrrol-2-yl)methanamin [German] [ACD/IUPAC Name]
N-Methyl-1-(1-methyl-1H-pyrrol-2-yl)methanamine [ACD/IUPAC Name]
N-Méthyl-1-(1-méthyl-1H-pyrrol-2-yl)méthanamine [French] [ACD/IUPAC Name]
[26052-09-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05859249 [DBID]
A3727/0157939 [DBID]
BAS 10796096 [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: 188.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.4±3.0 kJ/mol
    Flash Point: 67.5±20.4 °C
    Index of Refraction: 1.509
    Molar Refractivity: 38.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): -2.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 17 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 31.6±7.0 dyne/cm
    Molar Volume: 130.2±7.0 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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.533  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.959e+005
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8984e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.943E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -5.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8423
   Biowin2 (Non-Linear Model)     :   0.9133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.2555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5606
 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):  64.8 Pa (0.486 mm Hg)
  Log Koa (Koawin est  ): 6.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-008 
       Octanol/air (Koa) model:  5.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-006 
       Mackay model           :  3.7E-006 
       Octanol/air (Koa) model:  4.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.0870 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.200 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.69E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.2
      Log Koc:  2.684 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+004  hours   (564.1 days)
    Half-Life from Model Lake : 1.478E+005  hours   (6157 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.119           0.94         1000       
   Water     45.1            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 366 hr

    Click to predict properties on the Chemicalize site


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