ChemSpider 2D Image | 1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-(2-methyl-2-propanyl)urea | C15H19ClN4O2

1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-(2-methyl-2-propanyl)urea

  • Molecular FormulaC15H19ClN4O2
  • Average mass322.790 Da
  • Monoisotopic mass322.119659 Da
  • ChemSpider ID7187451

More details:






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

1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-(2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-{[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]méthyl}-1-méthyl-3-(2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
1-{[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-(2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-(1,1-dimethylethyl)-N-methyl- [ACD/Index Name]
3-tert-butyl-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea
3-tert-Butyl-1-[3-(4-chloro-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-1-methyl-urea
3-tert-butyl-1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylurea
915934-24-6 [RN]
N'-(tert-butyl)-N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylurea

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

ZINC07781777 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.550
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 152.41
    ACD/KOC (pH 5.5): 1271.16
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.40
    ACD/KOC (pH 7.4): 1271.16
    Polar Surface Area: 71 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 264.5±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) =  2.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.01E-009  (Modified Grain method)
        Subcooled liquid VP: 2.95E-007 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):  36.95
           log Kow used: 2.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  192.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.81E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.759E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.80  (KowWin est)
      Log Kaw used:  -11.131  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.931
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2275
       Biowin2 (Non-Linear Model)     :   0.0049
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0671  (months      )
       Biowin4 (Primary Survey Model) :   3.0632  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1956
       Biowin6 (MITI Non-Linear Model):   0.0021
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6078
     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):  3.93E-005 Pa (2.95E-007 mm Hg)
      Log Koa (Koawin est  ): 13.931
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0763 
           Octanol/air (Koa) model:  20.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.734 
           Mackay model           :  0.859 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.8778 E-12 cm3/molecule-sec
          Half-Life =     0.900 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.806 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6457
          Log Koc:  3.810 
    
     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 = 1.453 (BCF = 28.35)
           log Kow used: 2.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.812E+009  hours   (2.422E+008 days)
        Half-Life from Model Lake :  6.34E+010  hours   (2.642E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.31  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.20  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       4.67e-006       21.6         1000       
       Water     11.9            1.44e+003    1000       
       Soil      87.9            2.88e+003    1000       
       Sediment  0.188           1.3e+004     0          
         Persistence Time: 2.58e+003 hr
    
    
    
    
                        

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