ChemSpider 2D Image | 1-Cyclohexyl-3-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea | C17H22N4O3

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

  • Molecular FormulaC17H22N4O3
  • Average mass330.382 Da
  • Monoisotopic mass330.169189 Da
  • ChemSpider ID2415924

More details:

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

1-Cyclohexyl-3-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea [ACD/IUPAC Name]
1-Cyclohexyl-3-{[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
1-Cyclohexyl-3-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-urea
N-cyclohexyl-N'-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea

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

BAS 13152227 [DBID]
ZINC04512777 [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: 1.582
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.28
ACD/KOC (pH 5.5): 615.07
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.26
ACD/KOC (pH 7.4): 614.89
Polar Surface Area: 89 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 264.7±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-010  (Modified Grain method)
    Subcooled liquid VP: 4.04E-008 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):  25.66
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.39 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 :   5.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.539E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -12.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.6377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0131
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0151
 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):  5.39E-006 Pa (4.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1203 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2455
      Log Koc:  3.390 

 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 = 1.555 (BCF = 35.86)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+011  hours   (8.678E+009 days)
    Half-Life from Model Lake : 2.272E+012  hours   (9.466E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.23e-006       5.69         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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