ChemSpider 2D Image | 1-{(4S)-1-[2-(4-Chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxy-3-pentanyl}-1H-imidazole-4-carboxamide | C22H21ClN4O3

1-{(4S)-1-[2-(4-Chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxy-3-pentanyl}-1H-imidazole-4-carboxamide

  • Molecular FormulaC22H21ClN4O3
  • Average mass424.880 Da
  • Monoisotopic mass424.130219 Da
  • ChemSpider ID4450454
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

1-{(4S)-1-[2-(4-Chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxy-3-pentanyl}-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
1-{(4S)-1-[2-(4-Chlorophényl)-1,3-benzoxazol-7-yl]-4-hydroxy-3-pentanyl}-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1-{(4S)-1-[2-(4-Chlorphenyl)-1,3-benzoxazol-7-yl]-4-hydroxy-3-pentanyl}-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
1H-Imidazole-4-carboxamide, 1-[(2S)-1-[2-[2-(4-chlorophenyl)-7-benzoxazolyl]ethyl]-2-hydroxypropyl]- [ACD/Index Name]
1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FR266364
FRL

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

Density: 1.4±0.1 g/cm3
Boiling Point: 703.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.3±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 113.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.53
ACD/KOC (pH 5.5): 596.62
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.94
ACD/KOC (pH 7.4): 612.34
Polar Surface Area: 107 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 298.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-019  (Modified Grain method)
    Subcooled liquid VP: 5.66E-016 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):  0.5681
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.540E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -19.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7864
   Biowin2 (Non-Linear Model)     :   0.3421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0845  (months      )
   Biowin4 (Primary Survey Model) :   3.3357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2912
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3672
 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):  7.55E-014 Pa (5.66E-016 mm Hg)
  Log Koa (Koawin est  ): 23.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+007 
       Octanol/air (Koa) model:  4.25E+010 
   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 =  64.0185 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 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    :  4.034E+004
      Log Koc:  4.606 

 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 = 1.875 (BCF = 74.96)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.511E+017  hours   (2.296E+016 days)
    Half-Life from Model Lake : 6.012E+018  hours   (2.505E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       3.45e-005       4.01         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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