Found 442 results

Search term: MF = 'C_{23}H_{34}N_{2}O'
ChemSpider 2D Image | 3-(4-Butylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole | C23H34N2O

3-(4-Butylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole

  • Molecular FormulaC23H34N2O
  • Average mass354.529 Da
  • Monoisotopic mass354.267120 Da
  • ChemSpider ID2904952

More details:

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

1,2,4-Oxadiazole, 3-(4-butylcyclohexyl)-5-(4-pentylphenyl)- [ACD/Index Name]
3-(4-Butylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-(4-Butylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(4-Butylcyclohexyl)-5-(4-pentylphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]

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

ZINC03896940 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 219.5±20.8 °C
Index of Refraction: 1.511
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 7.72
ACD/BCF (pH 5.5): 434215.50
ACD/KOC (pH 5.5): 377608.38
ACD/LogD (pH 7.4): 7.72
ACD/BCF (pH 7.4): 434216.47
ACD/KOC (pH 7.4): 377609.22
Polar Surface Area: 39 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 358.1±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) =  8.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-009  (Modified Grain method)
    Subcooled liquid VP: 4.56E-007 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):  0.0002137
       log Kow used: 8.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.71  (KowWin est)
  Log Kaw used:  -2.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9050
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0135
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8281
 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):  6.08E-005 Pa (4.56E-007 mm Hg)
  Log Koa (Koawin est  ): 11.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.641 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7574 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.9E+006
      Log Koc:  6.462 

 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 = 0.973 (BCF = 9.398)
       log Kow used: 8.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.56  hours   (1.273 days)
    Half-Life from Model Lake :      491.2  hours   (20.47 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.227           8.63         1000       
   Water     3.6             360          1000       
   Soil      30.8            720          1000       
   Sediment  65.4            3.24e+003    0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement