ChemSpider 2D Image | 1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-methyl-2-propanyl)urea | C14H17ClN4O2

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

  • Molecular FormulaC14H17ClN4O2
  • Average mass308.763 Da
  • Monoisotopic mass308.104004 Da
  • ChemSpider ID6004609

More details:

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

1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-{[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]méthyl}-3-(2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
1-{[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]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)- [ACD/Index Name]
1-tert-butyl-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
1-tert-Butyl-3-[3-(4-chloro-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-urea
1-tert-butyl-3-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}urea
898120-20-2 [RN]
N-(tert-butyl)-N'-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}urea

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

ZINC05450795 [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: 79.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.36
    ACD/KOC (pH 5.5): 775.15
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.34
    ACD/KOC (pH 7.4): 774.93
    Polar Surface Area: 80 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 249.6±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  67.73
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  573.72 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 :   8.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -11.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2342
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0981  (months      )
   Biowin4 (Primary Survey Model) :   3.0835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1543
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5282
 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):  7.17E-005 Pa (5.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0418 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3202 E-12 cm3/molecule-sec
      Half-Life =     0.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5198
      Log Koc:  3.716 

 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 = 1.290 (BCF = 19.49)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.249E+010  hours   (5.202E+008 days)
    Half-Life from Model Lake : 1.362E+011  hours   (5.675E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.42e-006       22.7         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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