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Search term: DPLUNLDZRABSMS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00225184 | C11H14N2S

MFCD00225184

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID268329

More details:

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

1H-Benzimidazole, 2-(butylthio)- [ACD/Index Name]
2-(Butylsulfanyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Butylsulfanyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(Butylsulfanyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Butylsulfanyl-1H-benzoimidazole
MFCD00225184
2-(butylsulfanyl)-1H-1,3-benzodiazole
2-(butylthio)-1H-benzimidazole
2-(butylthio)-1H-benzo[d]imidazole
2-butylsulfanyl-1H-benzimidazole
More...

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

BAS 00470391 [DBID]
NSC191914 [DBID]
ZINC01732768 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 372.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.2±23.2 °C
    Index of Refraction: 1.628
    Molar Refractivity: 62.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 225.26
    ACD/KOC (pH 5.5): 1558.61
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 292.90
    ACD/KOC (pH 7.4): 2026.56
    Polar Surface Area: 54 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 54.0±5.0 dyne/cm
    Molar Volume: 176.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-007  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  20.92
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -5.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.8725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0416  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2799
   Biowin6 (MITI Non-Linear Model):   0.1622
 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):  0.000525 Pa (3.94E-006 mm Hg)
  Log Koa (Koawin est  ): 9.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00571 
       Octanol/air (Koa) model:  0.0017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6899 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2120
      Log Koc:  3.326 

 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 = 2.265 (BCF = 183.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.364E+004  hours   (1402 days)
    Half-Life from Model Lake : 3.671E+005  hours   (1.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0975          1.21         1000       
   Water     22.5            360          1000       
   Soil      75.3            720          1000       
   Sediment  2.07            3.24e+003    0          
     Persistence Time: 512 hr

    Click to predict properties on the Chemicalize site


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