ChemSpider 2D Image | MFCD00818024 | C9H9N3S

MFCD00818024

  • Molecular FormulaC9H9N3S
  • Average mass191.253 Da
  • Monoisotopic mass191.051712 Da
  • ChemSpider ID616057

More details:

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

1H-1,2,4-Triazole, 5-[(phenylmethyl)thio]- [ACD/Index Name]
21239-87-2 [RN]
3-(Benzylsulfanyl)-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-(Benzylsulfanyl)-1H-1,2,4-triazole [ACD/IUPAC Name]
3-(Benzylsulfanyl)-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-(benzylsulfanyl)-4H-1,2,4-triazole
3-(benzylthio)-4H-1,2,4-triazole|3-BENZYLSULFANYL-4H-(1,2,4)TRIAZOLE
4H-1,2,4-Triazole, 3-[(phenylmethyl)thio]-
MFCD00818024
1H-1,2,4-TRIAZOLE,3-[BENZYLTHIO]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2786/0117780 [DBID]
AIDS225006 [DBID]
AIDS-225006 [DBID]
AN-668/37299002 [DBID]
EU-0086501 [DBID]
TimTec1_005700 [DBID]
ZINC00092831 [DBID]
ZINC00312544 [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: 391.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 190.7±25.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 53.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.48
    ACD/KOC (pH 5.5): 280.65
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.79
    ACD/KOC (pH 7.4): 270.24
    Polar Surface Area: 67 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 146.4±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) =  2.09
    Log Kow (Exper. database match) =  1.45
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-006  (Modified Grain method)
    Subcooled liquid VP: 7.12E-005 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):  2799
       log Kow used: 1.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1133.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.880E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (exp database)
  Log Kaw used:  -6.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7846
   Biowin2 (Non-Linear Model)     :   0.8901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1368
   Biowin6 (MITI Non-Linear Model):   0.0832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4743
 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):  0.00949 Pa (7.12E-005 mm Hg)
  Log Koa (Koawin est  ): 8.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  4.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7750 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 0.417 (BCF = 2.609)
       log Kow used: 1.45 (expkow database)

 Volatilization from Water:
    Henry LC:  3.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.249E+005  hours   (9371 days)
    Half-Life from Model Lake : 2.454E+006  hours   (1.022E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.074           20.1         1000       
   Water     30.1            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 631 hr

    Click to predict properties on the Chemicalize site


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