ChemSpider 2D Image | MFCD04012221 | C15H14ClN3OS

MFCD04012221

  • Molecular FormulaC15H14ClN3OS
  • Average mass319.809 Da
  • Monoisotopic mass319.054596 Da
  • ChemSpider ID813138

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

3-((3-CHLOROBENZYL)THIO)-4-ETHYL-5-(2-FURYL)-4H-1,2,4-TRIAZOLE
3-[(3-Chlorbenzyl)sulfanyl]-4-ethyl-5-(2-furyl)-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(3-Chlorobenzyl)sulfanyl]-4-ethyl-5-(2-furyl)-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(3-Chlorobenzyl)sulfanyl]-4-éthyl-5-(2-furyl)-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-chlorobenzyl 4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl sulfide
4H-1,2,4-Triazole, 3-[[(3-chlorophenyl)methyl]thio]-4-ethyl-5-(2-furanyl)- [ACD/Index Name]
618413-51-7 [RN]
MFCD04012221
3-((3-Chlorobenzyl)thio)-4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazole
3-(3-Chloro-benzylsulfanyl)-4-ethyl-5-furan-2-yl-4H-[1,2,4]triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00526217 [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: 499.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.7±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 87.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1112.56
    ACD/KOC (pH 5.5): 5274.13
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1112.64
    ACD/KOC (pH 7.4): 5274.47
    Polar Surface Area: 69 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 238.2±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  0.6077
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -6.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1815
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2951
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2530 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.222E+006
      Log Koc:  6.087 

 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 = 3.077 (BCF = 1194)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+005  hours   (7548 days)
    Half-Life from Model Lake : 1.976E+006  hours   (8.235E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0417          3.12         1000       
   Water     10.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  19              8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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