ChemSpider 2D Image | 1-Cyclohexyl-1-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-propylurea | C21H30N4O4

1-Cyclohexyl-1-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-propylurea

  • Molecular FormulaC21H30N4O4
  • Average mass402.487 Da
  • Monoisotopic mass402.226715 Da
  • ChemSpider ID7187665

More details:

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

1-Cyclohexyl-1-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-propylharnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-1-{[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-propylurea [ACD/IUPAC Name]
1-Cyclohexyl-1-{[3-(3,4-diméthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}-3-propylurée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-propyl- [ACD/Index Name]

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

ZINC07781933 [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: 1.565
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 422.58
ACD/KOC (pH 5.5): 2637.71
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 422.58
ACD/KOC (pH 7.4): 2637.71
Polar Surface Area: 90 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 333.8±5.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  2.104
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0433 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 :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8197
   Biowin2 (Non-Linear Model)     :   0.8569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1935  (months      )
   Biowin4 (Primary Survey Model) :   3.4213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0853
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1511
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  2.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9284 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8061
      Log Koc:  3.906 

 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 = 2.138 (BCF = 137.4)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+012  hours   (4.183E+010 days)
    Half-Life from Model Lake : 1.095E+013  hours   (4.563E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       5.57e-006       3.72         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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