ChemSpider 2D Image | 9H-1,2,4-triazolo[4,3-a]benzimidazole, 3-(butylthio)- | C12H14N4S

9H-1,2,4-triazolo[4,3-a]benzimidazole, 3-(butylthio)-

  • Molecular FormulaC12H14N4S
  • Average mass246.331 Da
  • Monoisotopic mass246.093918 Da
  • ChemSpider ID3936584

More details:

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

1H-1,2,4-Triazolo[4,3-a]benzimidazole, 3-(butylthio)- [ACD/Index Name]
3-(Butylsulfanyl)-1H-[1,2,4]triazolo[4,3-a]benzimidazol [German] [ACD/IUPAC Name]
3-(Butylsulfanyl)-1H-[1,2,4]triazolo[4,3-a]benzimidazole [ACD/IUPAC Name]
3-(Butylsulfanyl)-1H-[1,2,4]triazolo[4,3-a]benzimidazole [French] [ACD/IUPAC Name]
9H-1,2,4-triazolo[4,3-a]benzimidazole, 3-(butylthio)-
3-(butylsulfanyl)-9H-[1,2,4]triazolo[4,3-a]benzimidazole
3-(butylthio)-9H-[1,2,4]triazolo[4,3-a]benzimidazole
3-butylthio-9-hydro-1,2,4-triazolo[4,3-a]benzimidazole

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

A3901/0165972 [DBID]
ZINC04707675 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 70.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 76.24
ACD/KOC (pH 5.5): 499.84
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 30.93
Polar Surface Area: 71 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 178.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  1.585
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.417E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.7972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9554  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1350
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0427 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+004
      Log Koc:  4.124 

 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 = 2.086 (BCF = 121.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+007  hours   (1.172E+006 days)
    Half-Life from Model Lake : 3.069E+008  hours   (1.279E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00109         4.27         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.911           3.24e+003    0          
     Persistence Time: 786 hr

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