ChemSpider 2D Image | 1-[(1-Ethyl-2-pyrrolidinyl)methyl]-2,5-dimethyl-1H-pyrrole | C13H22N2

1-[(1-Ethyl-2-pyrrolidinyl)methyl]-2,5-dimethyl-1H-pyrrole

  • Molecular FormulaC13H22N2
  • Average mass206.327 Da
  • Monoisotopic mass206.178299 Da
  • ChemSpider ID2633095

More details:






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

1-[(1-Ethyl-2-pyrrolidinyl)methyl]-2,5-dimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
1-[(1-Ethyl-2-pyrrolidinyl)methyl]-2,5-dimethyl-1H-pyrrole [ACD/IUPAC Name]
1-[(1-Éthyl-2-pyrrolidinyl)méthyl]-2,5-diméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-[(1-ethyl-2-pyrrolidinyl)methyl]-2,5-dimethyl- [ACD/Index Name]
1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethyl-1H-pyrrole
108051-03-2 [RN]
MFCD06340121 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 303.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 137.1±22.3 °C
Index of Refraction: 1.548
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.34
Polar Surface Area: 8 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 34.1±7.0 dyne/cm
Molar Volume: 203.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00091  (Modified Grain method)
    Subcooled liquid VP: 0.00294 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):  419.7
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  554.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -5.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5534
   Biowin2 (Non-Linear Model)     :   0.2709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2837
   Biowin6 (MITI Non-Linear Model):   0.1238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5214
 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):  0.392 Pa (0.00294 mm Hg)
  Log Koa (Koawin est  ): 8.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-006 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000276 
       Mackay model           :  0.000612 
       Octanol/air (Koa) model:  0.00961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.3900 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.467 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.229E+004
      Log Koc:  4.090 

 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 = 1.999 (BCF = 99.79)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5258  hours   (219.1 days)
    Half-Life from Model Lake : 5.748E+004  hours   (2395 days)

 Removal In Wastewater Treatment:
    Total removal:              13.27  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.07  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       0.0372          0.849        1000       
   Water     18              900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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