ChemSpider 2D Image | 4-Butyl-1-(2-isopropylphenyl)-3-({6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl}methyl)-1,3-dihydro-2H-imidazol-2-one | C29H31N7O

4-Butyl-1-(2-isopropylphenyl)-3-({6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl}methyl)-1,3-dihydro-2H-imidazol-2-one

  • Molecular FormulaC29H31N7O
  • Average mass493.603 Da
  • Monoisotopic mass493.259003 Da
  • ChemSpider ID8382333

More details:

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

2H-Imidazol-2-one, 4-butyl-1,3-dihydro-1-[2-(1-methylethyl)phenyl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]- [ACD/Index Name]
4-Butyl-1-(2-isopropylphenyl)-3-({6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl}methyl)-1,3-dihydro-2H-imidazol-2-on [German] [ACD/IUPAC Name]
4-Butyl-1-(2-isopropylphenyl)-3-({6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl}methyl)-1,3-dihydro-2H-imidazol-2-one [ACD/IUPAC Name]
4-Butyl-1-(2-isopropylphényl)-3-({6-[2-(2H-tétrazol-5-yl)phényl]-3-pyridinyl}méthyl)-1,3-dihydro-2H-imidazol-2-one [French] [ACD/IUPAC Name]
4-Butyl-1-(2-isopropyl-phenyl)-3-{6-[2-(1H-tetrazol-5-yl)-phenyl]-pyridin-3-ylmethyl}-1,3-dihydro-imidazol-2-one
4-butyl-1-[2-(propan-2-yl)phenyl]-3-({6-[2-(2H-tetrazol-5-yl)phenyl]pyridin-3-yl}methyl)-1,3-dihydro-2H-imidazol-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL276002/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 691.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 371.8±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 143.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 136.98
ACD/KOC (pH 5.5): 482.16
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 33.10
ACD/KOC (pH 7.4): 116.51
Polar Surface Area: 91 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 403.6±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-017  (Modified Grain method)
    Subcooled liquid VP: 4.34E-014 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):  0.05876
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.542E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -15.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5211
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   3.3174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6092
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2133
 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):  5.79E-012 Pa (4.34E-014 mm Hg)
  Log Koa (Koawin est  ): 20.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E+005 
       Octanol/air (Koa) model:  4.34E+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 =  60.5844 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.432E+008
      Log Koc:  8.156 

 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 = 3.021 (BCF = 1049)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+014  hours   (5.791E+012 days)
    Half-Life from Model Lake : 1.516E+015  hours   (6.317E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.00192         3.6          1000       
   Water     6.85            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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