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Search term: MF = 'C_{19}H_{21}N_{3}O_{2}'
ChemSpider 2D Image | MFCD01918243 | C19H21N3O2

MFCD01918243

  • Molecular FormulaC19H21N3O2
  • Average mass323.389 Da
  • Monoisotopic mass323.163391 Da
  • ChemSpider ID627124

More details:

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

Acetamide, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)- [ACD/Index Name]
MFCD01918243
N-(2-(1H-BENZIMIDAZOL-2-YL)ETHYL)-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-2-(2,6-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
302574-71-6 [RN]
N-(2-benzimidazol-2-ylethyl)-2-(2,6-dimethylphenoxy)acetamide
N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-2-(2,6-dimethyl-phenoxy)-acetamide

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

BAS 01220367 [DBID]
EU-0004383 [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: 630.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.3±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 54.73
    ACD/KOC (pH 5.5): 465.96
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 139.00
    ACD/KOC (pH 7.4): 1183.32
    Polar Surface Area: 67 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 267.8±3.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-013  (Modified Grain method)
    Subcooled liquid VP: 9.54E-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):  8.028
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -12.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0997
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1476  (months      )
   Biowin4 (Primary Survey Model) :   3.4581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2555
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0351
 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):  1.27E-008 Pa (9.54E-011 mm Hg)
  Log Koa (Koawin est  ): 16.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  3.34E+003 
   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 = 137.6733 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 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    :  1.838E+004
      Log Koc:  4.264 

 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 = 2.047 (BCF = 111.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+011  hours   (6.567E+009 days)
    Half-Life from Model Lake : 1.719E+012  hours   (7.164E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000517        1.86         1000       
   Water     9.13            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.938           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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