ChemSpider 2D Image | 3-Cyclohexyl-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]propanamide | C19H26N4O3

3-Cyclohexyl-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]propanamide

  • Molecular FormulaC19H26N4O3
  • Average mass358.435 Da
  • Monoisotopic mass358.200500 Da
  • ChemSpider ID862801

More details:

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

3-Cyclohexyl-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]- [ACD/Index Name]
3-cyclohexyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)propanamide
3-Cyclohexyl-N-(7-morpholin-4-yl-benzo[1,2,5]oxadiazol-4-yl)-propionamide
3-cyclohexyl-N-(7-morpholin-4-ylbenzo[2,3-c]1,2,5-oxadiazol-4-yl)propanamide
3-cyclohexyl-N-[7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-yl]propanamide
522636-51-7 [RN]
AC1LKT6M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41921995 [DBID]
EU-0016476 [DBID]
ZINC00651680 [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: 1.603
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.84
    ACD/KOC (pH 5.5): 985.78
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.84
    ACD/KOC (pH 7.4): 985.79
    Polar Surface Area: 80 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 288.2±3.0 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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.08277
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  395.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -12.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2344
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0894  (months      )
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0057
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2434
 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):  4.13E-007 Pa (3.1E-009 mm Hg)
  Log Koa (Koawin est  ): 18.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26 
       Octanol/air (Koa) model:  3.63E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.1178 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.197 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.398E+004
      Log Koc:  4.146 

 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 = 3.649 (BCF = 4453)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+011  hours   (6.258E+009 days)
    Half-Life from Model Lake : 1.639E+012  hours   (6.827E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       9.59e-006       0.94         1000       
   Water     3.46            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

    Click to predict properties on the Chemicalize site


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