ChemSpider 2D Image | N-[2-(2-Chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C23H24ClN3O3

N-[2-(2-Chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC23H24ClN3O3
  • Average mass425.908 Da
  • Monoisotopic mass425.150604 Da
  • ChemSpider ID8356307

More details:

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

1,4-Benzodioxin-6-carboxamide, N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-2,3-dihydro-5-methyl- [ACD/Index Name]
N-[2-(2-Chlorophenyl)-4-Methyl-5-(1-Methylethyl)-1h-Imidazol-1-Yl]-5-Methyl-2,3-Dihydro-1,4-Benzodioxine-6-Carboxamide
N-[2-(2-Chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-[2-(2-Chlorophényl)-5-isopropyl-4-méthyl-1H-imidazol-1-yl]-5-méthyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
N-[2-(2-Chlorphenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]

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

834 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1769.19
ACD/KOC (pH 5.5): 6923.25
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2177.29
ACD/KOC (pH 7.4): 8520.26
Polar Surface Area: 65 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 324.9±7.0 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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.91E-012 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):  0.8014
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.849 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.301E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -12.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2230
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8843  (months      )
   Biowin4 (Primary Survey Model) :   2.9114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4282
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5413
 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):  1.05E-009 Pa (7.91E-012 mm Hg)
  Log Koa (Koawin est  ): 16.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+003 
       Octanol/air (Koa) model:  1.21E+004 
   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 = 253.6114 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  5592
      Log Koc:  3.748 

 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 = 2.384 (BCF = 242.3)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+011  hours   (9.93E+009 days)
    Half-Life from Model Lake :   2.6E+012  hours   (1.083E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00413         0.747        1000       
   Water     9.44            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  2.9             1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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