Found 25 results

Search term: MF = 'C_{19}H_{16}N_{8}OS'
ChemSpider 2D Image | 9(10H)-acridinone, 10-[[4-methyl-5-[(1H-tetrazol-5-ylmethyl)thio]-4H-1,2,4-triazol-3-yl]methyl]- | C19H16N8OS

9(10H)-acridinone, 10-[[4-methyl-5-[(1H-tetrazol-5-ylmethyl)thio]-4H-1,2,4-triazol-3-yl]methyl]-

  • Molecular FormulaC19H16N8OS
  • Average mass404.448 Da
  • Monoisotopic mass404.116791 Da
  • ChemSpider ID4459172

More details:

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

10-({4-Methyl-5-[(2H-tetrazol-5-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-9(10H)-acridinon [German] [ACD/IUPAC Name]
10-({4-Methyl-5-[(2H-tetrazol-5-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-9(10H)-acridinone [ACD/IUPAC Name]
10-({4-Méthyl-5-[(2H-tétrazol-5-ylméthyl)sulfanyl]-4H-1,2,4-triazol-3-yl}méthyl)-9(10H)-acridinone [French] [ACD/IUPAC Name]
9(10H)-acridinone, 10-[[4-methyl-5-[(1H-tetrazol-5-ylmethyl)thio]-4H-1,2,4-triazol-3-yl]methyl]-
9(10H)-Acridinone, 10-[[4-methyl-5-[(2H-tetrazol-5-ylmethyl)thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
10-({4-methyl-5-[(1H-tetrazol-5-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)acridin-9(10H)-one
10-[4-Methyl-5-(1H-tetrazol-5-ylmethylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-10H-acridin-9-one
10-{[4-methyl-5-(1H-1,2,3,4-tetraazol-5-ylmethylthio)-1,2,4-triazol-3-yl]methyl}-10-hydroacridin-9-one

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

A3871/0164475 [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: 718.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 388.5±35.7 °C
Index of Refraction: 1.824
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.88
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.25
Polar Surface Area: 131 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 256.5±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-014  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  55.43
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.869E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -15.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3566
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0281  (months      )
   Biowin4 (Primary Survey Model) :   2.9540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5034
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4883
 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):  2.61E-009 Pa (1.96E-011 mm Hg)
  Log Koa (Koawin est  ): 16.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  6.71E+003 
   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 = 216.1074 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 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    :  1.086E+006
      Log Koc:  6.036 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+014  hours   (1.069E+013 days)
    Half-Life from Model Lake : 2.798E+015  hours   (1.166E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.33e-006       1.19         1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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