ChemSpider 2D Image | 1-(4-Biphenylyl)-3-(2-pyrimidinylsulfanyl)-2,5-pyrrolidinedione | C20H15N3O2S

1-(4-Biphenylyl)-3-(2-pyrimidinylsulfanyl)-2,5-pyrrolidinedione

  • Molecular FormulaC20H15N3O2S
  • Average mass361.417 Da
  • Monoisotopic mass361.088501 Da
  • ChemSpider ID2175296

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

1-(4-Biphenylyl)-3-(2-pyrimidinylsulfanyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-3-(2-pyrimidinylsulfanyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Biphénylyl)-3-(2-pyrimidinylsulfanyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(biphenyl-4-yl)-3-(pyrimidin-2-ylsulfanyl)pyrrolidine-2,5-dione
1-{[1,1'-biphenyl]-4-yl}-3-(pyrimidin-2-ylsulfanyl)pyrrolidine-2,5-dione
1-Biphenyl-4-yl-3-(pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[1,1'-biphenyl]-4-yl-3-(2-pyrimidinylthio)- [ACD/Index Name]
374916-12-8 [RN]
(3R)-1-(4-phenylphenyl)-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione
1-(4-biphenylyl)-3-(2-pyrimidinylthio)-2,5-pyrrolidinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-567/40646832 [DBID]
BAS 02998686 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 666.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 356.8±31.5 °C
    Index of Refraction: 1.711
    Molar Refractivity: 100.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.18
    ACD/KOC (pH 5.5): 852.21
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.18
    ACD/KOC (pH 7.4): 852.21
    Polar Surface Area: 88 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 76.3±5.0 dyne/cm
    Molar Volume: 256.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  85.19
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.973E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7036
   Biowin2 (Non-Linear Model)     :   0.4196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2323
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1715
 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):  5.81E-009 Pa (4.36E-011 mm Hg)
  Log Koa (Koawin est  ): 12.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  516 
       Octanol/air (Koa) model:  1.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8161 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.929 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    :  1.053E+004
      Log Koc:  4.023 

 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 = 0.916 (BCF = 8.244)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.473E+009  hours   (1.031E+008 days)
    Half-Life from Model Lake : 2.698E+010  hours   (1.124E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.09            5.86         1000       
   Water     23.4            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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