ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione | C19H21N3O6S

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

  • Molecular FormulaC19H21N3O6S
  • Average mass419.452 Da
  • Monoisotopic mass419.115112 Da
  • ChemSpider ID579696

More details:

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

1-(2,5-Dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-3-[(4-hydroxy-6-oxo-5-propyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 3-[(1,6-dihydro-4-hydroxy-6-oxo-5-propyl-2-pyrimidinyl)thio]-1-(2,5-dimethoxyphenyl)- [ACD/Index Name]
1-(2,5-dimethoxyphenyl)-3-[(4-hydroxy-6-oxo-5-propyl-1H-pyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
3-(4,6-Dihydroxy-5-propyl-pyrimidin-2-ylsulfanyl)-1-(2,5-dimethoxy-phenyl)-pyrrolidine-2,5-dione
3-(4,6-dihydroxy-5-propylpyrimidin-2-ylthio)-1-(2,5-dimethoxyphenyl)azolidine-2,5-dione
3-[(4,6-dihydroxy-5-propylpyrimidin-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
3-[(4,6-dihydroxy-5-propylpyrimidin-2-yl)thio]-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
878972-39-5 [RN]
More...

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

MLS000042579 [DBID]
SMR000047489 [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: 1.660
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): -0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.21
    ACD/LogD (pH 7.4): -2.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 143 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 287.0±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  795.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-023  (Modified Grain method)
    Subcooled liquid VP: 6.91E-020 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):  88.69
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.299 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 :   6.26E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.401E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -19.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1806
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2994
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2034
 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):  9.21E-018 Pa (6.91E-020 mm Hg)
  Log Koa (Koawin est  ): 19.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E+011 
       Octanol/air (Koa) model:  1.29E+007 
   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 = 183.0910 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 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    :  477.1
      Log Koc:  2.679 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.916E+018  hours   (7.981E+016 days)
    Half-Life from Model Lake :  2.09E+019  hours   (8.707E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0753          1.33         1000       
   Water     50.7            900          1000       
   Soil      49.1            1.8e+003     1000       
   Sediment  0.0986          8.1e+003     0          
     Persistence Time: 672 hr

    Click to predict properties on the Chemicalize site


    Advertisement