ChemSpider 2D Image | 3-((1H-Benzo[d]imidazol-2-ylthio)methyl)-4-methoxybenzaldehyde | C16H14N2O2S

3-((1H-Benzo[d]imidazol-2-ylthio)methyl)-4-methoxybenzaldehyde

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID844860

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

3-(((1H-benzo[d]imidazol-2-yl)thio)methyl)-4-methoxybenzaldehyde
3-((1H-Benzo[d]imidazol-2-ylthio)methyl)-4-methoxybenzaldehyde
3-[(1H-Benzimidazol-2-ylsulfanyl)methyl]-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-[(1H-Benzimidazol-2-ylsulfanyl)methyl]-4-methoxybenzaldehyde [ACD/IUPAC Name]
3-[(1H-Benzimidazol-2-ylsulfanyl)méthyl]-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-[(1H-benzimidazol-2-ylthio)methyl]-4-methoxy- [ACD/Index Name]
MFCD03030301 [MDL number]
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxybenzaldehyde
3-(1H-benzo[d]imidazol-2-ylsulfanylmethyl)-4-methoxybenzaldehyde
3-(1H-Benzoimidazol-2-ylsulfanylmethyl)-4-methoxy-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00616250 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 543.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 339.51
ACD/KOC (pH 5.5): 2143.45
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 404.80
ACD/KOC (pH 7.4): 2555.65
Polar Surface Area: 80 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 222.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-011  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  6.064
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0220
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4334
   Biowin6 (MITI Non-Linear Model):   0.2166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3817
 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):  7.4E-007 Pa (5.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6202 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1950
      Log Koc:  3.290 

 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 = 2.290 (BCF = 194.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.963E+009  hours   (3.318E+008 days)
    Half-Life from Model Lake : 8.687E+010  hours   (3.62E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000219        1.1          1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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