ChemSpider 2D Image | 2-({4-[(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)sulfonyl]-1-piperazinyl}sulfonyl)benzonitrile | C17H19N5O6S2

2-({4-[(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)sulfonyl]-1-piperazinyl}sulfonyl)benzonitrile

  • Molecular FormulaC17H19N5O6S2
  • Average mass453.493 Da
  • Monoisotopic mass453.077667 Da
  • ChemSpider ID11003565

More details:

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

2-({4-[(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)sulfonyl]-1-piperazinyl}sulfonyl)benzonitril [German] [ACD/IUPAC Name]
2-({4-[(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)sulfonyl]-1-piperazinyl}sulfonyl)benzonitrile [ACD/IUPAC Name]
2-({4-[(1,3-Diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)sulfonyl]-1-pipérazinyl}sulfonyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[[4-[(1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)sulfonyl]-1-piperazinyl]sulfonyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 660.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.3±34.3 °C
Index of Refraction: 1.696
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.59
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.59
Polar Surface Area: 156 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 89.4±5.0 dyne/cm
Molar Volume: 277.1±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-016  (Modified Grain method)
    Subcooled liquid VP: 1.52E-013 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):  14.96
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.228E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -17.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8387
   Biowin2 (Non-Linear Model)     :   0.7709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1146  (months      )
   Biowin4 (Primary Survey Model) :   3.1283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4465
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2584
 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):  2.03E-011 Pa (1.52E-013 mm Hg)
  Log Koa (Koawin est  ): 18.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+005 
       Octanol/air (Koa) model:  1.17E+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 =  64.1739 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.000 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  751.9
      Log Koc:  2.876 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.128E+016  hours   (1.72E+015 days)
    Half-Life from Model Lake : 4.504E+017  hours   (1.877E+016 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       4.61e-006       3.9          1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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