ChemSpider 2D Image | 1-(4-Dimethylamino-but-2-ynyl)-pyrr; olidin-2-one | C10H16N2O

1-(4-Dimethylamino-but-2-ynyl)-pyrr; olidin-2-one

  • Molecular FormulaC10H16N2O
  • Average mass180.247 Da
  • Monoisotopic mass180.126266 Da
  • ChemSpider ID172444

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

1-(4-Dimethylamino-but-2-ynyl)-pyrr; olidin-2-one
1-[4-(Dimethylamino)-2-butin-1-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-[4-(Dimethylamino)-2-butyn-1-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-[4-(Diméthylamino)-2-butyn-1-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-[4-(Dimethylamino)but-2-yn-1-yl]pyrrolidin-2-one
2-Pyrrolidinone, 1-[4-(dimethylamino)-2-butyn-1-yl]- [ACD/Index Name]
1-(4-(Dimethylamino)but-2-yn-1-yl)pyrrolidin-2-one
1-(4-Dimethylamino-but-2-ynyl)-pyrr
1-(4-Dimethylaminobut-2-ynyl)pyrrolid-2-one
1-(4-Dimethylamino-but-2-ynyl)-pyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1275583 [DBID]
BR 100 [DBID]
BRN 1527767 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 320.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 140.1±16.1 °C
Index of Refraction: 1.519
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 36.68
Polar Surface Area: 24 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 170.4±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000123  (Modified Grain method)
    Subcooled liquid VP: 0.000905 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):  3558
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2447e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.199E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -10.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.7145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3765
   Biowin6 (MITI Non-Linear Model):   0.2642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2739
 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):  0.121 Pa (0.000905 mm Hg)
  Log Koa (Koawin est  ): 9.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  0.00191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000897 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4786 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 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): 0.00144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307
      Log Koc:  2.487 

 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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.448E+008  hours   (1.436E+007 days)
    Half-Life from Model Lake : 3.761E+009  hours   (1.567E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.18e-005       1.98         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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