ChemSpider 2D Image | 2-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide | C18H19N3O3S

2-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID1129897

More details:






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

2-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-[(6-Méthoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-methoxy-1H-benzimidazol-2-yl)thio]-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-(5-Methoxy-1H-benzoimidazol-2-ylsulfanyl)-N-(4-methoxy-benzyl)-acetamide
2-[(5-METHOXY-1H-BENZIMIDAZOL-2-YL)SULFANYL]-N-[(4-METHOXYPHENYL)METHYL]ACETAMIDE
2-[(5-methoxy-1H-benzimidazol-2-yl)thio]-N-(4-methoxybenzyl)acetamide
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
330951-02-5 [RN]
MFCD01933026

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

BAS 03275902 [DBID]
ChemDiv1_002888 [DBID]
ZINC01185563 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 99.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 67.76
ACD/KOC (pH 5.5): 690.84
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.18
ACD/KOC (pH 7.4): 756.29
Polar Surface Area: 102 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 268.1±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-011 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):  26.67
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.091E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -16.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0514
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2388  (months      )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2179
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1843
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 19.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  3.12E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.6512 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8120
      Log Koc:  3.910 

 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 = 1.393 (BCF = 24.7)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+015  hours   (4.566E+013 days)
    Half-Life from Model Lake : 1.196E+016  hours   (4.982E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       7.44e-007       1.06         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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