ChemSpider 2D Image | 1-{3-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one | C12H14N6OS

1-{3-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC12H14N6OS
  • Average mass290.344 Da
  • Monoisotopic mass290.094971 Da
  • ChemSpider ID1987106

More details:

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

1-{3-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-{3-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-{3-[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1-[3-[(5-amino-1H-1,2,4-triazol-3-yl)thio]propyl]-1,3-dihydro- [ACD/Index Name]

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

ZINC03568051 [DBID]
ZINC06588845 [DBID]

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: 1.739
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 103.78
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.65
ACD/KOC (pH 7.4): 104.59
Polar Surface Area: 125 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 97.7±5.0 dyne/cm
Molar Volume: 190.6±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.84E-009 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):  364.4
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -15.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3756
   Biowin2 (Non-Linear Model)     :   0.0465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2545
 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):  2.45E-007 Pa (1.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  1.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4992 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9494
      Log Koc:  3.977 

 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 = 0.728 (BCF = 5.343)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+014  hours   (1.069E+013 days)
    Half-Life from Model Lake : 2.798E+015  hours   (1.166E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.95e-008       6.84         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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