ChemSpider 2D Image | N-(4-((2-Chloroethyl)methylamino)-2-butynyl)-5-methyl-2-pyrrolidone | C12H19ClN2O

N-(4-((2-Chloroethyl)methylamino)-2-butynyl)-5-methyl-2-pyrrolidone

  • Molecular FormulaC12H19ClN2O
  • Average mass242.745 Da
  • Monoisotopic mass242.118591 Da
  • ChemSpider ID2338828

More details:

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

1-(4-((2-Chloroethyl)methylamino)-2-butynyl)-5-methyl-2-pyrrolidinone
1-{4-[(2-Chlorethyl)(methyl)amino]-2-butin-1-yl}-5-methyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-{4-[(2-Chloroethyl)(methyl)amino]-2-butyn-1-yl}-5-methyl-2-pyrrolidinone [ACD/IUPAC Name]
1-{4-[(2-Chloroéthyl)(méthyl)amino]-2-butyn-1-yl}-5-méthyl-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-{4-[(2-chloroethyl)(methyl)amino]but-2-yn-1-yl}-5-methylpyrrolidin-2-one
2-Pyrrolidinone, 1-(4-((2-chloroethyl)methylamino)-2-butynyl)-5-methyl-
2-Pyrrolidinone, 1-[4-[(2-chloroethyl)methylamino]-2-butyn-1-yl]-5-methyl- [ACD/Index Name]
N-(4-((2-Chloroethyl)methylamino)-2-butynyl)-5-methyl-2-pyrrolidone
1-{4-[(2-Chloro-ethyl)-methyl-amino]-but-2-ynyl}-5-methyl-pyrrolidin-2-one
118630-59-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 353.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 167.6±25.1 °C
Index of Refraction: 1.516
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 53.64
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.12
ACD/KOC (pH 7.4): 154.77
Polar Surface Area: 24 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 218.3±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-006  (Modified Grain method)
    Subcooled liquid VP: 4.92E-005 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):  3487
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5255
   Biowin2 (Non-Linear Model)     :   0.1391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1805  (months      )
   Biowin4 (Primary Survey Model) :   3.3143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0771
 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):  0.00656 Pa (4.92E-005 mm Hg)
  Log Koa (Koawin est  ): 11.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  0.0443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  0.78 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1915 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1809
      Log Koc:  3.257 

 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 = 0.086 (BCF = 1.218)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.424E+008  hours   (2.677E+007 days)
    Half-Life from Model Lake : 7.008E+009  hours   (2.92E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.53e-005       3.71         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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