ChemSpider 2D Image | 1-PYRROLIDINEACETAMIDE,2-THIOXO- | C6H10N2OS

1-PYRROLIDINEACETAMIDE,2-THIOXO-

  • Molecular FormulaC6H10N2OS
  • Average mass158.221 Da
  • Monoisotopic mass158.051376 Da
  • ChemSpider ID171743

More details:

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

1-Pyrrolidineacetamide, 2-thioxo- [ACD/Index Name]
1-PYRROLIDINEACETAMIDE,2-THIOXO-
2-(2-Thioxo-1-pyrrolidinyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Thioxo-1-pyrrolidinyl)acetamide [ACD/IUPAC Name]
2-(2-Thioxo-1-pyrrolidinyl)acétamide [French] [ACD/IUPAC Name]
2-(2-Thioxopyrrolidin-1-yl)acetamide
61516-78-7 [RN]
1-Carbamoylmethylpyrrolidinethione-2
2-(2-SULFANYLIDENEPYRROLIDIN-1-YL)ACETAMIDE
2-thioxo-1-pyrrolidineacetamide
More...

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

BRN 4245360 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 335.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.5±28.4 °C
Index of Refraction: 1.613
Molar Refractivity: 42.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.97
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.64
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.64
Polar Surface Area: 78 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 122.2±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-006  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  5.025e+004
       log Kow used: -1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -8.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0925
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7411  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0303  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6033
   Biowin6 (MITI Non-Linear Model):   0.7045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6337
 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):  0.00729 Pa (5.47E-005 mm Hg)
  Log Koa (Koawin est  ): 7.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  4.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.000371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1611 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+007  hours   (5.569E+005 days)
    Half-Life from Model Lake : 1.458E+008  hours   (6.075E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000784        3.09         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 971 hr

Click to predict properties on the Chemicalize site


Advertisement