ChemSpider 2D Image | 1-[(5H-[1,2,4]Triazino[5,6-b]indol-3-ylsulfanyl)acetyl]-2-imidazolidinone | C14H12N6O2S

1-[(5H-[1,2,4]Triazino[5,6-b]indol-3-ylsulfanyl)acetyl]-2-imidazolidinone

  • Molecular FormulaC14H12N6O2S
  • Average mass328.349 Da
  • Monoisotopic mass328.074249 Da
  • ChemSpider ID4915293

More details:

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

1-[(5H-[1,2,4]Triazino[5,6-b]indol-3-ylsulfanyl)acetyl]-2-imidazolidinon [German] [ACD/IUPAC Name]
1-[(5H-[1,2,4]Triazino[5,6-b]indol-3-ylsulfanyl)acetyl]-2-imidazolidinone [ACD/IUPAC Name]
1-[2-(5H-[1,2,4]Triazino[5,6-b]indol-3-ylsulfanyl)acétyl]-2-imidazolidinone [French] [ACD/IUPAC Name]
2-Imidazolidinone, 1-[2-(5H-1,2,4-triazino[5,6-b]indol-3-ylthio)acetyl]- [ACD/Index Name]
1-(2-(1,2,4-triazino[5,6-b]indol-3-ylthio)acetyl)imidazolidin-2-one
1-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]imidazolidin-2-one
1-[2-(9H-1,3,4,9-Tetraaza-fluoren-2-ylsulfanyl)-acetyl]-imidazolidin-2-one

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

A3644/0154687 [DBID]
ZINC01427429 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.801
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.73
ACD/KOC (pH 5.5): 51.58
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 51.58
Polar Surface Area: 129 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 108.8±5.0 dyne/cm
Molar Volume: 201.1±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 6.4E-012 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):  30.51
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -17.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5912
   Biowin2 (Non-Linear Model)     :   0.1606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1430
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  8.53E-010 Pa (6.4E-012 mm Hg)
  Log Koa (Koawin est  ): 17.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+003 
       Octanol/air (Koa) model:  9.33E+004 
   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 = 213.4929 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  4.052E+004
      Log Koc:  4.608 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+016  hours   (6.568E+014 days)
    Half-Life from Model Lake :  1.72E+017  hours   (7.165E+015 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       2.56e-007       1.2          1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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