ChemSpider 2D Image | B 823-08 | C16H14F3N3OS

B 823-08

  • Molecular FormulaC16H14F3N3OS
  • Average mass353.362 Da
  • Monoisotopic mass353.080963 Da
  • ChemSpider ID114162

More details:

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

1H-Benzimidazole, 2-[[(4-methoxy-3-methyl-2-pyridinyl)methyl]thio]-5-(trifluoromethyl)- [ACD/Index Name]
2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]thio]-6-(trifluoromethyl)-1H-benzimidazole
2-{[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfanyl}-5-(trifluormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfanyl}-5-(trifluoromethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-{[(4-Méthoxy-3-méthyl-2-pyridinyl)méthyl]sulfanyl}-5-(trifluorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
86604-69-5 [RN]
B 823-08
1H-Benzimidazole, 2-(((4-methoxy-3-methyl-2-pyridinyl)methyl)thio)-5-(trifluoromethyl)-
2-((4-Methoxy-3-methyl-2-pyridylmethyl)sulfo)-5-trifluoromethyl-1H-benzimidazole
2-((4-METHOXY-3-METHYL-PYRIDIN-2-YLMETHYL)SULFO)-5-TRIFLUOROMETHYL-1H-BENZO[D]IMIDAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BY 308 [DBID]
C15664 [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: 504.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.9±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 320.57
ACD/KOC (pH 5.5): 1712.24
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 716.59
ACD/KOC (pH 7.4): 3827.50
Polar Surface Area: 76 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 249.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 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):  0.8699
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.193E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0909
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5582  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0980
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7193
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 15.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  290 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1739 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.165E+005
      Log Koc:  5.066 

 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 = 2.755 (BCF = 569.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+009  hours   (7.154E+007 days)
    Half-Life from Model Lake : 1.873E+010  hours   (7.804E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       7.02e-005       7.74         1000       
   Water     3.59            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  5.33            3.89e+004    0          
     Persistence Time: 8.56e+003 hr

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