ChemSpider 2D Image | N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine | C16H20ClN3O

N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine

  • Molecular FormulaC16H20ClN3O
  • Average mass305.802 Da
  • Monoisotopic mass305.129486 Da
  • ChemSpider ID2049021

More details:

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

1,2,4-Oxadiazole-5-methanamine, 3-(4-chlorophenyl)-N-cyclohexyl-N-methyl- [ACD/Index Name]
N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine [ACD/IUPAC Name]
N-{[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]méthyl}-N-méthylcyclohexanamine [French] [ACD/IUPAC Name]
N-{[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamin [German] [ACD/IUPAC Name]
860784-31-2 [RN]
MFCD05975021 [MDL number]
N-((3-(4-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL)METHYL)-N-METHYLCYCLOHEXANAMINE
N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-cyclohexyl-N-methylamine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 435.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 217.0±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 83.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 117.44
    ACD/KOC (pH 5.5): 545.65
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1069.80
    ACD/KOC (pH 7.4): 4970.49
    Polar Surface Area: 42 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 54.6±5.0 dyne/cm
    Molar Volume: 248.1±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-007  (Modified Grain method)
    Subcooled liquid VP: 6.86E-006 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):  66.06
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2143
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0620  (months      )
   Biowin4 (Primary Survey Model) :   2.9532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1876
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6703
 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):  0.000915 Pa (6.86E-006 mm Hg)
  Log Koa (Koawin est  ): 11.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  0.0285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3010 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.053E+004
      Log Koc:  4.022 

 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 = 2.224 (BCF = 167.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.698E+005  hours   (3.208E+004 days)
    Half-Life from Model Lake : 8.398E+006  hours   (3.499E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00645         2.23         1000       
   Water     9.27            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.7             1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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