ChemSpider 2D Image | 1-(3-Chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione | C18H18ClN3O4S

1-(3-Chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione

  • Molecular FormulaC18H18ClN3O4S
  • Average mass407.871 Da
  • Monoisotopic mass407.070648 Da
  • ChemSpider ID2224028

More details:

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

1-(3-Chlor-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(3-Chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(3-Chloro-4-méthylphényl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(3-chloro-4-methylphenyl)-3-[(1,6-dihydro-4-hydroxy-6-oxo-5-propyl-2-pyrimidinyl)thio]- [ACD/Index Name]
1-(3-Chloro-4-methyl-phenyl)-3-(4,6-dihydroxy-5-propyl-pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
1-(3-chloro-4-methylphenyl)-3-[(4,6-dihydroxy-5-propyl-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
1-(3-chloro-4-methylphenyl)-3-[(4,6-dihydroxy-5-propylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydropyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
3-(4,6-dihydroxy-5-propylpyrimidin-2-ylthio)-1-(3-chloro-4-methylphenyl)azolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42284843 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.698
    Molar Refractivity: 103.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.46
    ACD/LogD (pH 7.4): -1.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 124 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 268.1±7.0 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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  778.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-023  (Modified Grain method)
    Subcooled liquid VP: 2.51E-019 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):  148.1
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.329 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -17.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7945
   Biowin2 (Non-Linear Model)     :   0.3983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1221  (months      )
   Biowin4 (Primary Survey Model) :   3.3603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0098
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7675
 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):  3.35E-017 Pa (2.51E-019 mm Hg)
  Log Koa (Koawin est  ): 18.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+010 
       Octanol/air (Koa) model:  1.24E+006 
   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 =  73.8238 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.739 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  2470
      Log Koc:  3.393 

 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 = 0.442 (BCF = 2.767)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.099E+015  hours   (3.375E+014 days)
    Half-Life from Model Lake : 8.835E+016  hours   (3.681E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.131           3.04         1000       
   Water     40.7            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 947 hr

    Click to predict properties on the Chemicalize site


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