ChemSpider 2D Image | 4,6-Dimethyl-2-{[4-(methylsulfonyl)-2-nitrophenyl]sulfanyl}pyrimidine | C13H13N3O4S2

4,6-Dimethyl-2-{[4-(methylsulfonyl)-2-nitrophenyl]sulfanyl}pyrimidine

  • Molecular FormulaC13H13N3O4S2
  • Average mass339.390 Da
  • Monoisotopic mass339.034760 Da
  • ChemSpider ID770694

More details:






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

4,6-Dimethyl-2-{[4-(methylsulfonyl)-2-nitrophenyl]sulfanyl}pyrimidin [German] [ACD/IUPAC Name]
4,6-Dimethyl-2-{[4-(methylsulfonyl)-2-nitrophenyl]sulfanyl}pyrimidine [ACD/IUPAC Name]
4,6-Diméthyl-2-{[4-(méthylsulfonyl)-2-nitrophényl]sulfanyl}pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4,6-dimethyl-2-[[4-(methylsulfonyl)-2-nitrophenyl]thio]- [ACD/Index Name]
4,6-dimethyl-2-((4-(methylsulfonyl)-2-nitrophenyl)thio)pyrimidine
4,6-dimethyl-2-{[4-(methylsulfonyl)-2-nitrophenyl]thio}pyrimidine

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

ZINC00453323 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 591.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 311.5±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.17
ACD/KOC (pH 5.5): 340.19
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.17
ACD/KOC (pH 7.4): 340.19
Polar Surface Area: 139 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 229.0±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-010  (Modified Grain method)
    Subcooled liquid VP: 5.69E-008 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):  99.37
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1295.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.033E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -10.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3903
   Biowin2 (Non-Linear Model)     :   0.0405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1299  (months      )
   Biowin4 (Primary Survey Model) :   3.1126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3689
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5828
 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):  7.59E-006 Pa (5.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7744 E-12 cm3/molecule-sec
      Half-Life =     0.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2732
      Log Koc:  3.436 

 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 = 0.624 (BCF = 4.21)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+009  hours   (6.106E+007 days)
    Half-Life from Model Lake : 1.599E+010  hours   (6.661E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000136        21.8         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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