ChemSpider 2D Image | PSN-375,963 | C17H23N3O

PSN-375,963

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID2150700

More details:






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

388575-52-8 [RN]
4-[5-(4-Butylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridin [German] [ACD/IUPAC Name]
4-[5-(4-butylcyclohexyl)-1,2,4-oxadiazol-3-yl]-pyridine
4-[5-(4-Butylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine [ACD/IUPAC Name]
4-[5-(4-Butylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine [French] [ACD/IUPAC Name]
MFCD01829706
PSN 375963
PSN-375,963 [Wiki]
PSN375963
PSN-375963
More...

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

ZINC02479388 [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: 440.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 209.8±23.3 °C
Index of Refraction: 1.521
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1552.06
ACD/KOC (pH 5.5): 6693.40
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1552.09
ACD/KOC (pH 7.4): 6693.54
Polar Surface Area: 52 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 269.0±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-007  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  0.7925
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -6.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6202
   Biowin2 (Non-Linear Model)     :   0.4351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0927
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2541
 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):  0.00119 Pa (8.92E-006 mm Hg)
  Log Koa (Koawin est  ): 11.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  0.0418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0835 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9823 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+005
      Log Koc:  5.169 

 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 = 3.154 (BCF = 1427)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.729E+004  hours   (2804 days)
    Half-Life from Model Lake : 7.342E+005  hours   (3.059E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0748          12.2         1000       
   Water     8.84            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2e+003 hr




                    

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