ChemSpider 2D Image | (3-Furan-2-yl-5-methylsulfanyl-[1,2,4]triazol-1-yl)-p-tolyl-methanone | C15H13N3O2S

(3-Furan-2-yl-5-methylsulfanyl-[1,2,4]triazol-1-yl)-p-tolyl-methanone

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID928043

More details:

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

(3-Furan-2-yl-5-methylsulfanyl-[1,2,4]triazol-1-yl)-p-tolyl-methanone
[3-(2-Furyl)-5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl](4-methylphenyl)methanon [German] [ACD/IUPAC Name]
[3-(2-Furyl)-5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl](4-methylphenyl)methanone [ACD/IUPAC Name]
[3-(2-Furyl)-5-(méthylsulfanyl)-1H-1,2,4-triazol-1-yl](4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3-(2-furanyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl](4-methylphenyl)- [ACD/Index Name]
(3-(furan-2-yl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(p-tolyl)methanone
[3-(furan-2-yl)-5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl](4-methylphenyl)methanone
cid_1088428
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL489947/

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

BAS 07161951 [DBID]
MLS000115326 [DBID]
SMR000092470 [DBID]
ZINC00807055 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±30.7 °C
Index of Refraction: 1.666
Molar Refractivity: 83.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 181.17
ACD/KOC (pH 5.5): 1438.60
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 181.17
ACD/KOC (pH 7.4): 1438.60
Polar Surface Area: 86 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 225.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 8.2E-007 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):  3.364
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -7.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6597
   Biowin2 (Non-Linear Model)     :   0.3396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0790
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2833
 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):  0.000109 Pa (8.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2953 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.909E+004
      Log Koc:  4.839 

 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 = 2.515 (BCF = 327.6)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.015E+006  hours   (1.256E+005 days)
    Half-Life from Model Lake : 3.289E+007  hours   (1.37E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00536         3.36         1000       
   Water     10.9            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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