ChemSpider 2D Image | 5-(4-Ethylcyclohexyl)-2-[3-nitro-4-(4-pentylcyclohexyl)phenyl]pyridine | C30H42N2O2

5-(4-Ethylcyclohexyl)-2-[3-nitro-4-(4-pentylcyclohexyl)phenyl]pyridine

  • Molecular FormulaC30H42N2O2
  • Average mass462.667 Da
  • Monoisotopic mass462.324615 Da
  • ChemSpider ID3488964

More details:

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

5-(4-Ethylcyclohexyl)-2-[3-nitro-4-(4-pentylcyclohexyl)phenyl]pyridin [German] [ACD/IUPAC Name]
5-(4-Ethylcyclohexyl)-2-[3-nitro-4-(4-pentylcyclohexyl)phenyl]pyridine [ACD/IUPAC Name]
5-(4-Éthylcyclohexyl)-2-[3-nitro-4-(4-pentylcyclohexyl)phényl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 5-(4-ethylcyclohexyl)-2-[3-nitro-4-(4-pentylcyclohexyl)phenyl]- [ACD/Index Name]
353247-33-3 [RN]
XMKNJJUDPOZALD-UHFFFAOYSA-N

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

AH-034/10892024 [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: 571.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 299.6±30.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 139.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 10.84
    ACD/LogD (pH 5.5): 9.76
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4744384.50
    ACD/LogD (pH 7.4): 9.77
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4939366.00
    Polar Surface Area: 59 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 446.9±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) =  9.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-021  (Modified Grain method)
    Subcooled liquid VP: 1.07E-017 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):  2.025e-005
       log Kow used: 9.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4144e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.11  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5900
   Biowin2 (Non-Linear Model)     :   0.0983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1089  (months      )
   Biowin4 (Primary Survey Model) :   3.2920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2497
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9240
 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):  1.43E-015 Pa (1.07E-017 mm Hg)
  Log Koa (Koawin est  ): 24.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+009 
       Octanol/air (Koa) model:  4.47E+011 
   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 =  32.9109 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.900 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    :  4.617E+008
      Log Koc:  8.664 

 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 = 1.919 (BCF = 82.96)
       log Kow used: 9.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.288E+013  hours   (3.036E+012 days)
    Half-Life from Model Lake :  7.95E+014  hours   (3.313E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.051           7.8          1000       
   Water     1.32            1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 5.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement