ChemSpider 2D Image | 1-Cyclohexyl-1-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-methyl-2-propanyl)urea | C21H30N4O2

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

  • Molecular FormulaC21H30N4O2
  • Average mass370.488 Da
  • Monoisotopic mass370.236877 Da
  • ChemSpider ID7187331

More details:

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

1-Cyclohexyl-1-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-methyl-2-propanyl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-1-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-methyl-2-propanyl)urea [ACD/IUPAC Name]
1-Cyclohexyl-1-{[3-(3-méthylphényl)-1,2,4-oxadiazol-5-yl]méthyl}-3-(2-méthyl-2-propanyl)urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-(1,1-dimethylethyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
3-tert-Butyl-1-cyclohexyl-1-(3-m-tolyl-[1,2,4]oxadiazol-5-ylmethyl)-urea
3-tert-butyl-1-cyclohexyl-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
3-tert-butyl-1-cyclohexyl-1-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea
905782-57-2 [RN]
N'-(tert-butyl)-N-cyclohexyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea

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

ZINC07781684 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.567
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2974.11
    ACD/KOC (pH 5.5): 10661.63
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2974.10
    ACD/KOC (pH 7.4): 10661.59
    Polar Surface Area: 71 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 322.6±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-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):  0.2661
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4699 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 :   4.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -10.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4419
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0934  (months      )
   Biowin4 (Primary Survey Model) :   3.0912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1915
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0583
 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  ): 15.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  1.14E+003 
   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 =  38.4091 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.342 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    :  3.02E+004
      Log Koc:  4.480 

 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 = 3.125 (BCF = 1334)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+009  hours   (9.583E+007 days)
    Half-Life from Model Lake : 2.509E+010  hours   (1.045E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.000218        6.68         1000       
   Water     6.28            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

    Click to predict properties on the Chemicalize site


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