ChemSpider 2D Image | 4-Methoxy-2-methyl-6-[4-(propylsulfonyl)-1-piperazinyl]pyrimidine | C13H22N4O3S

4-Methoxy-2-methyl-6-[4-(propylsulfonyl)-1-piperazinyl]pyrimidine

  • Molecular FormulaC13H22N4O3S
  • Average mass314.404 Da
  • Monoisotopic mass314.141266 Da
  • ChemSpider ID21086753

More details:

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

4-Methoxy-2-methyl-6-[4-(propylsulfonyl)-1-piperazinyl]pyrimidin [German] [ACD/IUPAC Name]
4-Methoxy-2-methyl-6-[4-(propylsulfonyl)-1-piperazinyl]pyrimidine [ACD/IUPAC Name]
4-Méthoxy-2-méthyl-6-[4-(propylsulfonyl)-1-pipérazinyl]pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-methoxy-2-methyl-6-[4-(propylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
4-methoxy-2-methyl-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
4-methoxy-2-methyl-6-[4-(propane-1-sulfonyl)piperazin-1-yl]pyrimidine
946232-49-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 489.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.7±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.01
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 75.06
Polar Surface Area: 84 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 242.5±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  735.2
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7855e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -9.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5792
   Biowin2 (Non-Linear Model)     :   0.2987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1166  (months      )
   Biowin4 (Primary Survey Model) :   3.1147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1154
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1152
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.0326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.9786 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.9
      Log Koc:  2.136 

 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 = 0.326 (BCF = 2.12)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.635E+008  hours   (1.098E+007 days)
    Half-Life from Model Lake : 2.874E+009  hours   (1.198E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       6.81e-005       1.01         1000       
   Water     38.1            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

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