ChemSpider 2D Image | 5-Cyclohexyl-3-(4-nitrophenyl)-1,2,4-oxadiazole | C14H15N3O3

5-Cyclohexyl-3-(4-nitrophenyl)-1,2,4-oxadiazole

  • Molecular FormulaC14H15N3O3
  • Average mass273.287 Da
  • Monoisotopic mass273.111328 Da
  • ChemSpider ID1696950

More details:

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

1,2,4-Oxadiazole, 5-cyclohexyl-3-(4-nitrophenyl)- [ACD/Index Name]
54608-93-4 [RN]
5-Cyclohexyl-3-(4-nitrophenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-Cyclohexyl-3-(4-nitrophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-Cyclohexyl-3-(4-nitrophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
[54608-93-4] [RN]
'54608-93-4 [EINECS]
5-Cyclohexyl-3-(4-nitro-phenyl)-[1,2,4]oxadiazole
HC-6526
MFCD01933303

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

CCRIS 4693 [DBID]
ZINC02956222 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 448.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 225.2±29.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 363.65
    ACD/KOC (pH 5.5): 2368.86
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 363.65
    ACD/KOC (pH 7.4): 2368.86
    Polar Surface Area: 85 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 217.0±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 5.97E-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):  2.157
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.268E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3671
   Biowin2 (Non-Linear Model)     :   0.0571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1667
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4411
 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):  0.000796 Pa (5.97E-006 mm Hg)
  Log Koa (Koawin est  ): 10.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.00553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4236 E-12 cm3/molecule-sec
      Half-Life =     0.742 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.6E+004
      Log Koc:  4.204 

 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 = 2.473 (BCF = 297.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.769E+004  hours   (2820 days)
    Half-Life from Model Lake : 7.385E+005  hours   (3.077E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0962          17.8         1000       
   Water     11.7            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  3.66            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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