ChemSpider 2D Image | 1-Cyclohexyl-1-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-propylurea | C20H28N4O2

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

  • Molecular FormulaC20H28N4O2
  • Average mass356.462 Da
  • Monoisotopic mass356.221222 Da
  • ChemSpider ID7187408

More details:

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

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

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

ZINC07781745 [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: 1.572
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1643.74
ACD/KOC (pH 5.5): 6974.15
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1643.73
ACD/KOC (pH 7.4): 6974.12
Polar Surface Area: 71 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 306.0±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.6837
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0172 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 :   3.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.538E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -10.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6325
   Biowin2 (Non-Linear Model)     :   0.1860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1194
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5130
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2429 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.524E+004
      Log Koc:  4.402 

 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 = 2.833 (BCF = 680.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.996E+009  hours   (1.248E+008 days)
    Half-Life from Model Lake : 3.268E+010  hours   (1.362E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000282        6.54         1000       
   Water     9.76            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.98            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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