ChemSpider 2D Image | 1-{4-[(2-Chloroethyl)(methyl)amino]-2-butyn-1-yl}-2-pyrrolidinone | C11H17ClN2O

1-{4-[(2-Chloroethyl)(methyl)amino]-2-butyn-1-yl}-2-pyrrolidinone

  • Molecular FormulaC11H17ClN2O
  • Average mass228.719 Da
  • Monoisotopic mass228.102936 Da
  • ChemSpider ID148369

More details:






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

1-{4-[(2-Chlorethyl)(methyl)amino]-2-butin-1-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-{4-[(2-Chloroethyl)(methyl)amino]-2-butyn-1-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-{4-[(2-Chloroéthyl)(méthyl)amino]-2-butyn-1-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-{4-[(2-Chloroethyl)(methyl)amino]but-2-yn-1-yl}pyrrolidin-2-one
2-Pyrrolidinone, 1-[4-[(2-chloroethyl)methylamino]-2-butyn-1-yl]- [ACD/Index Name]
1-{4-[(2-Chloro-ethyl)-methyl-amino]-but-2-ynyl}-pyrrolidin-2-one
2-PYRROLIDINONE,1-[4-[(2-CHLOROETHYL)METHYLAMINO]- 2-BUTYNYL]-
35059-06-4 [RN]
39719-59-0 [RN]
N-(4-(2-chloroethylmethylamino)-2-butynyl)-2-pyrrolidone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 346.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.5±25.1 °C
Index of Refraction: 1.529
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 42.07
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.78
ACD/KOC (pH 7.4): 121.38
Polar Surface Area: 24 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 198.3±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-006  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  9450
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95420 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5322
   Biowin2 (Non-Linear Model)     :   0.1647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2115  (months      )
   Biowin4 (Primary Survey Model) :   3.3346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3318
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1570
 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):  0.0103 Pa (7.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.0223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.641 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7774 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 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): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1094
      Log Koc:  3.039 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.275E+008  hours   (3.448E+007 days)
    Half-Life from Model Lake : 9.028E+009  hours   (3.761E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.21e-005       3.9          1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement