ChemSpider 2D Image | 2-(2-Isopropyl-5-methylphenoxy)-1-{4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]-1-piperazinyl}ethanone | C25H31N5O4

2-(2-Isopropyl-5-methylphenoxy)-1-{4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]-1-piperazinyl}ethanone

  • Molecular FormulaC25H31N5O4
  • Average mass465.545 Da
  • Monoisotopic mass465.237610 Da
  • ChemSpider ID4074697

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

2-(2-Isopropyl-5-methyl-phenoxy)-1-[4-(1-methyl-5-nitro-1H-benzoimidazol-2-ylmethyl)-piperazin-1-yl]-ethanone
2-(2-Isopropyl-5-methylphenoxy)-1-{4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-1-{4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-(2-Isopropyl-5-méthylphénoxy)-1-{4-[(1-méthyl-5-nitro-1H-benzimidazol-2-yl)méthyl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-1-{4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}ethanone
Ethanone, 2-[5-methyl-2-(1-methylethyl)phenoxy]-1-[4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]-1-piperazinyl]- [ACD/Index Name]
1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
1-{4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}-2-[5-methyl-2-(propan-2-yl)phenoxy]ethanone
2-({4-[(2-isopropyl-5-methylphenoxy)acetyl]-1-piperazinyl}methyl)-1-methyl-5-nitro-1H-benzimidazole
899403-30-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000332408 [DBID]
SMR000221702 [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: 689.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.0±3.0 kJ/mol
    Flash Point: 370.5±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 129.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 636.94
    ACD/KOC (pH 5.5): 3474.32
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 678.51
    ACD/KOC (pH 7.4): 3701.07
    Polar Surface Area: 96 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 363.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-015  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.7314
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.881E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -16.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4670
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4839  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4686
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5685
 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):  3.49E-010 Pa (2.62E-012 mm Hg)
  Log Koa (Koawin est  ): 20.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+003 
       Octanol/air (Koa) model:  2.52E+007 
   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 = 201.3952 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 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    :  3.78E+005
      Log Koc:  5.578 

 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 = 1.843 (BCF = 69.69)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+015  hours   (1.106E+014 days)
    Half-Life from Model Lake : 2.895E+016  hours   (1.206E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       6.29e-007       1.27         1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

    Click to predict properties on the Chemicalize site


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