1,3-dioxolo[4,5-g]quinolin-6-ol, 7-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-8-methyl-

Molecular FormulaC₂₁H₁₈N₄O₃S
Average mass406.458 Da
Monoisotopic mass406.109955 Da
ChemSpider ID1055531

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Names and Synonyms
Database ID(s)

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

1,3-Dioxolo[4,5-g]quinolin-6(5H)-one, 7-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-8-methyl- [ACD/Index Name]

1,3-dioxolo[4,5-g]quinolin-6-ol, 7-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-8-methyl-

7-[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-8-methyl[1,3]dioxolo[4,5-g]chinolin-6(5H)-on [German] [ACD/IUPAC Name]

7-[(4-Éthyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-8-méthyl[1,3]dioxolo[4,5-g]quinoléin-6(5H)-one [French] [ACD/IUPAC Name]

7-[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-8-methyl[1,3]dioxolo[4,5-g]quinolin-6(5H)-one [ACD/IUPAC Name]

447431-83-6 [RN]

7-(4-ethyl-5-phenyl(1,2,4-triazol-3-ylthio))-8-methyl-2H-1,3-dioxolano[4,5-g]quinolin-6-ol

7-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-ol

7-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-8-methyl[1,3]dioxolo[4,5-g]quinolin-6-ol

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

A2576/0109906 [DBID]

A3396/0144089 [DBID]

ChemDiv2_001526 [DBID]

ZINC04148838 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.5±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.736
Molar Refractivity:	110.8±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.73
ACD/LogD (pH 5.5):	3.83
ACD/BCF (pH 5.5):	475.83
ACD/KOC (pH 5.5):	2871.56
ACD/LogD (pH 7.4):	3.83
ACD/BCF (pH 7.4):	474.85
ACD/KOC (pH 7.4):	2865.61
Polar Surface Area:	104 Å²
Polarizability:	43.9±0.5 10^-24cm³
Surface Tension:	58.6±7.0 dyne/cm
Molar Volume:	275.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  1.372
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -15.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6763
   Biowin2 (Non-Linear Model)     :   0.6299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1997  (months      )
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0493
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5140
 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):  3.96E-009 Pa (2.97E-011 mm Hg)
  Log Koa (Koawin est  ): 18.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  758 
       Octanol/air (Koa) model:  5.33E+005 
   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 =  45.4124 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  3.722E+004
      Log Koc:  4.571 

 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 = 1.277 (BCF = 18.91)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.827E+014  hours   (1.178E+013 days)
    Half-Life from Model Lake : 3.084E+015  hours   (1.285E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       1.3e-006        1.49         1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

Click to predict properties on the Chemicalize site

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1,3-dioxolo[4,5-g]quinolin-6-ol, 7-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-8-methyl-

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