Found 660 results

Search term: MF = 'C_{30}H_{40}N_{2}O_{2}'
ChemSpider 2D Image | 5-(4-Butylcyclohexyl)-3-[4'-(hexyloxy)-4-biphenylyl]-1,2,4-oxadiazole | C30H40N2O2

5-(4-Butylcyclohexyl)-3-[4'-(hexyloxy)-4-biphenylyl]-1,2,4-oxadiazole

  • Molecular FormulaC30H40N2O2
  • Average mass460.651 Da
  • Monoisotopic mass460.308990 Da
  • ChemSpider ID2358452

More details:

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

1,2,4-Oxadiazole, 5-(4-butylcyclohexyl)-3-[4'-(hexyloxy)[1,1'-biphenyl]-4-yl]- [ACD/Index Name]
5-(4-Butyl-cyclohexyl)-3-(4'-hexyloxy-biphenyl-4-yl)-[1,2,4]oxadiazole
5-(4-Butylcyclohexyl)-3-[4'-(hexyloxy)-4-biphenylyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(4-Butylcyclohexyl)-3-[4'-(hexyloxy)-4-biphenylyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(4-Butylcyclohexyl)-3-[4'-(hexyloxy)-4-biphénylyl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
331666-36-5 [RN]
4'-[5-(4-butylcyclohexyl)-1,2,4-oxadiazol-3-yl][1,1'-biphenyl]-4-yl hexyl ether
5-(4-butylcyclohexyl)-3-[4-(4-hexoxyphenyl)phenyl]-1,2,4-oxadiazole
5-(4-butylcyclohexyl)-3-[4'-(hexyloxy)biphenyl-4-yl]-1,2,4-oxadiazole
AC1MIYSF
More...

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

AG-690/09940026 [DBID]
BAS 00386877 [DBID]
ZINC06472066 [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: 591.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 311.6±32.9 °C
    Index of Refraction: 1.530
    Molar Refractivity: 138.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 10.55
    ACD/LogD (pH 5.5): 9.26
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 2595048.50
    ACD/LogD (pH 7.4): 9.26
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 2595051.25
    Polar Surface Area: 48 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 447.6±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) =  10.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.67E-010 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):  1.391e-006
       log Kow used: 10.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9259e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.275E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.49  (KowWin est)
  Log Kaw used:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.9517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8580
 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):  4.89E-008 Pa (3.67E-010 mm Hg)
  Log Koa (Koawin est  ): 15.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.3 
       Octanol/air (Koa) model:  883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2927 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.477E+007
      Log Koc:  7.928 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5986  hours   (249.4 days)
    Half-Life from Model Lake : 6.548E+004  hours   (2728 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0556          4.82         1000       
   Water     1.84            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement