ChemSpider 2D Image | 1-(2-Methoxyphenyl)-3-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea | C18H18N4O4

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

  • Molecular FormulaC18H18N4O4
  • Average mass354.360 Da
  • Monoisotopic mass354.132813 Da
  • ChemSpider ID2415923

More details:

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

1-(2-Methoxyphenyl)-3-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}harnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-3-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-3-{[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}urée [French] [ACD/IUPAC Name]
Urea, N-(2-methoxyphenyl)-N'-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
1-(2-methoxyphenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
1-(2-Methoxy-phenyl)-3-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-urea
878421-58-0 [RN]
N-(2-methoxyphenyl)-N'-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea

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

BAS 13152224 [DBID]
ZINC04512772 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.609
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 53.22
    ACD/KOC (pH 5.5): 598.61
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 53.15
    ACD/KOC (pH 7.4): 597.76
    Polar Surface Area: 99 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 274.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-011  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  39.86
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.735 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 :   4.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.948E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -14.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8427
   Biowin2 (Non-Linear Model)     :   0.9222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0592
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2622
 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):  7.83E-007 Pa (5.87E-009 mm Hg)
  Log Koa (Koawin est  ): 17.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83 
       Octanol/air (Koa) model:  4.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7505 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1979
      Log Koc:  3.296 

 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 = 1.252 (BCF = 17.87)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.637E+013  hours   (1.099E+012 days)
    Half-Life from Model Lake : 2.876E+014  hours   (1.199E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       7.73e-008       4.09         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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