ChemSpider 2D Image | 1-(2-Methoxy-4-nitrophenyl)-3-[(4-methyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione | C16H14N4O5S

1-(2-Methoxy-4-nitrophenyl)-3-[(4-methyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione

  • Molecular FormulaC16H14N4O5S
  • Average mass374.371 Da
  • Monoisotopic mass374.068481 Da
  • ChemSpider ID2194926

More details:

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

1-(2-Methoxy-4-nitrophenyl)-3-[(4-methyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(2-Methoxy-4-nitrophenyl)-3-[(4-methyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(2-Méthoxy-4-nitrophényl)-3-[(4-méthyl-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(2-methoxy-4-nitrophenyl)-3-[(4-methyl-2-pyrimidinyl)thio]- [ACD/Index Name]
1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
1-(2-methoxy-4-nitrophenyl)-3-(4-methylpyrimidin-2-ylthio)azolidine-2,5-dione
1-(2-methoxy-4-nitrophenyl)-3-[(4-methyl-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
1-(2-methoxy-4-nitrophenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
1-(2-methoxy-4-nitrophenyl)-3-[(4-methylpyrimidin-2-yl)thio]pyrrolidine-2,5-dione
433952-75-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 701.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 378.1±32.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 92.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.07
    ACD/KOC (pH 5.5): 126.58
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.07
    ACD/KOC (pH 7.4): 126.58
    Polar Surface Area: 144 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 80.9±5.0 dyne/cm
    Molar Volume: 246.9±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-013  (Modified Grain method)
    Subcooled liquid VP: 6.76E-011 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):  335.6
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.671E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4509
   Biowin2 (Non-Linear Model)     :   0.1202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0693  (months      )
   Biowin4 (Primary Survey Model) :   3.2078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2788
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2090
 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):  9.01E-009 Pa (6.76E-011 mm Hg)
  Log Koa (Koawin est  ): 14.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  333 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2545 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  378.5
      Log Koc:  2.578 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.502E+011  hours   (3.126E+010 days)
    Half-Life from Model Lake : 8.184E+012  hours   (3.41E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000384        7.08         1000       
   Water     44.9            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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