ChemSpider 2D Image | 1-[4-(1-Pyrrolidinyl)-2-butyn-1-yl]-2-pyrrolidinethione | C12H18N2S

1-[4-(1-Pyrrolidinyl)-2-butyn-1-yl]-2-pyrrolidinethione

  • Molecular FormulaC12H18N2S
  • Average mass222.350 Da
  • Monoisotopic mass222.119064 Da
  • ChemSpider ID21375210

More details:






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

1-[4-(1-Pyrrolidinyl)-2-butin-1-yl]-2-pyrrolidinthion [German] [ACD/IUPAC Name]
1-[4-(1-Pyrrolidinyl)-2-butyn-1-yl]-2-pyrrolidinethione [ACD/IUPAC Name]
1-[4-(1-Pyrrolidinyl)-2-butyn-1-yl]-2-pyrrolidinethione [French] [ACD/IUPAC Name]
1-[4-(Pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidine-2-thione
2-Pyrrolidinethione, 1-[4-(1-pyrrolidinyl)-2-butyn-1-yl]- [ACD/Index Name]
1-(2-thioxopyrrolidino)-4-pyrrolidino-2-butyne
35022-18-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 340.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.6±30.7 °C
Index of Refraction: 1.612
Molar Refractivity: 66.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.58
Polar Surface Area: 39 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 191.0±5.0 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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  4151
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10190 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.601E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -7.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6466
   Biowin2 (Non-Linear Model)     :   0.5793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.2088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5948
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 8.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  6.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.00538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5031 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  654.3
      Log Koc:  2.816 

 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 = 0.117 (BCF = 1.309)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.559E+005  hours   (3.566E+004 days)
    Half-Life from Model Lake : 9.337E+006  hours   (3.891E+005 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       0.0117          1.28         1000       
   Water     40.9            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 985 hr




                    

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