ChemSpider 2D Image | 1-{4-[(4-Nitrophenyl)sulfanyl]phenyl}-2,5-pyrrolidinedione | C16H12N2O4S

1-{4-[(4-Nitrophenyl)sulfanyl]phenyl}-2,5-pyrrolidinedione

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID655879

More details:






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

1-[4-(4-Nitro-phenylsulfanyl)-phenyl]-pyrrolidine-2,5-dione
1-{4-[(4-Nitrophenyl)sulfanyl]phenyl}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{4-[(4-Nitrophenyl)sulfanyl]phenyl}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{4-[(4-Nitrophényl)sulfanyl]phényl}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[4-[(4-nitrophenyl)thio]phenyl]- [ACD/Index Name]
1-{4-[(4-nitrophenyl)sulfanyl]phenyl}pyrrolidine-2,5-dione
1-{4-[(4-nitrophenyl)thio]phenyl}-2,5-pyrrolidinedione
1-{4-[(4-nitrophenyl)thio]phenyl}pyrrolidine-2,5-dione

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

BAS 00332949 [DBID]
CBDivE_011220 [DBID]
ZINC00198375 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 636.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.0±27.3 °C
Index of Refraction: 1.701
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.90
ACD/KOC (pH 5.5): 347.52
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.90
ACD/KOC (pH 7.4): 347.52
Polar Surface Area: 109 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 222.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-012  (Modified Grain method)
    Subcooled liquid VP: 8.71E-010 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):  38.93
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2862
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3471
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3814
 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):  1.16E-007 Pa (8.71E-010 mm Hg)
  Log Koa (Koawin est  ): 12.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.8 
       Octanol/air (Koa) model:  0.372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6937 E-12 cm3/molecule-sec
      Half-Life =     0.843 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2907
      Log Koc:  3.463 

 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 = 1.051 (BCF = 11.24)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.536E+008  hours   (1.473E+007 days)
    Half-Life from Model Lake : 3.858E+009  hours   (1.607E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.0387          20.2         1000       
   Water     19              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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