ChemSpider 2D Image | 2-[(4-Chlorophenoxy)methyl]-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile | C17H16ClN5O2

2-[(4-Chlorophenoxy)methyl]-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC17H16ClN5O2
  • Average mass357.794 Da
  • Monoisotopic mass357.099243 Da
  • ChemSpider ID2404555

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

2-[(4-Chlorophenoxy)methyl]-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[(4-Chlorophénoxy)méthyl]-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[(4-Chlorphenoxy)methyl]-5-{[3-(1H-imidazol-1-yl)propyl]amino}-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[(4-chlorophenoxy)methyl]-5-[[3-(1H-imidazol-1-yl)propyl]amino]- [ACD/Index Name]
2-[(4-chlorophenoxy)methyl]-5-(3-imidazol-1-ylpropylamino)-1,3-oxazole-4-carbonitrile
606948-28-1 [RN]
AC1MK7AA
AGN-PC-0KPWAI
AKOS000527317
CCG-23490
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05509767 [DBID]
ZINC02207463 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 642.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.6±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 95.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.95
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 17.14
    ACD/KOC (pH 7.4): 243.33
    Polar Surface Area: 89 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 264.7±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-011  (Modified Grain method)
    Subcooled liquid VP: 7.33E-009 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):  6.396
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.078E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -13.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5999
   Biowin2 (Non-Linear Model)     :   0.7105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9264  (months      )
   Biowin4 (Primary Survey Model) :   3.0697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2634
 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):  9.77E-007 Pa (7.33E-009 mm Hg)
  Log Koa (Koawin est  ): 16.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  2.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3219 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7958
      Log Koc:  3.901 

 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 = 1.711 (BCF = 51.4)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.094E+012  hours   (1.289E+011 days)
    Half-Life from Model Lake : 3.375E+013  hours   (1.406E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       3.21e-007       3.65         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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