ChemSpider 2D Image | 2,2'-[(6-Methyl-2,4-pyrimidinediyl)disulfanediyl]bis[1-(1-pyrrolidinyl)ethanone] | C17H24N4O2S2

2,2'-[(6-Methyl-2,4-pyrimidinediyl)disulfanediyl]bis[1-(1-pyrrolidinyl)ethanone]

  • Molecular FormulaC17H24N4O2S2
  • Average mass380.528 Da
  • Monoisotopic mass380.134064 Da
  • ChemSpider ID3334011

More details:

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

2,2'-[(6-Methyl-2,4-pyrimidindiyl)disulfandiyl]bis[1-(1-pyrrolidinyl)ethanon] [German] [ACD/IUPAC Name]
2,2'-[(6-Methyl-2,4-pyrimidinediyl)disulfanediyl]bis[1-(1-pyrrolidinyl)ethanone] [ACD/IUPAC Name]
2,2'-[(6-Méthyl-2,4-pyrimidinediyl)disulfanediyl]bis[1-(1-pyrrolidinyl)éthanone] [French] [ACD/IUPAC Name]
2-[(6-methyl-2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one
2-[(6-methyl-2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
Ethanone, 2,2'-[(6-methyl-2,4-pyrimidinediyl)bis(thio)]bis[1-(1-pyrrolidinyl)- [ACD/Index Name]
2,2'-((6-methylpyrimidine-2,4-diyl)bis(sulfanediyl))bis(1-(pyrrolidin-1-yl)ethanone)
2,2'-[(6-methylpyrimidine-2,4-diyl)disulfanediyl]bis[1-(pyrrolidin-1-yl)ethanone]
2-[4-Methyl-6-(2-oxo-2-pyrrolidin-1-yl-ethylsulfanyl)-pyrimidin-2-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
2-[4-methyl-6-(2-oxo-2-pyrrolidinylethylthio)pyrimidin-2-ylthio]-1-pyrrolidinylethan-1-one
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.43
ACD/KOC (pH 5.5): 322.47
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.43
ACD/KOC (pH 7.4): 322.47
Polar Surface Area: 117 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 284.8±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.79E-009 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):  119.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.165E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -13.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0414
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1750  (months      )
   Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1397
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6750
 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):  3.72E-007 Pa (2.79E-009 mm Hg)
  Log Koa (Koawin est  ): 14.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06 
       Octanol/air (Koa) model:  175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6960 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9561
      Log Koc:  3.981 

 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 = 0.678 (BCF = 4.768)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.387E+011  hours   (2.245E+010 days)
    Half-Life from Model Lake : 5.877E+012  hours   (2.449E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       8.25e-006       3.14         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement