InChI=1/C18H26N2O/c21-18(15-11-13-19-14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-14,16-17H,1-10H2

Inherent Properties, Identifiers and References

ChemSpider ID:	627800
Empirical Formula:	C₁₈H₂₆N₂O
Molecular Weight:	286.4118
Nominal Mass:	286 Da
Average Mass:	286.4118 Da
Monoisotopic Mass:	286.204513 Da

Systematic Name:

N,N-dicyclohexylpyridine-4-carboxamide

SMILES:

O=C(N(C1CCCCC1)C2CCCCC2)c3ccncc3 Copy

InChI:

InChI=1/C18H26N2O/c21-18(15-11-13-19-14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-14,16-17H,1-10H2 Copy

InChIKey:

FWFGTMNRFNJLCE-UHFFFAOYAK

Std. InChI:

InChI=1S/C18H26N2O/c21-18(15-11-13-19-14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-14,16-17H,1-10H2 Copy

Std. InChIKey:

FWFGTMNRFNJLCE-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.06	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	33.2 Å²
Index of Refraction:	1.556	Molar Refractivity:	84.61 cm³
Molar Volume:	263 cm³	Polarizability:	33.54 10^-24cm³
Surface Tension:	46.9 dyne/cm	Density:	1.08 g/cm³
Flash Point:	228.2 °C	Enthalpy of Vaporization:	71.31 kJ/mol
Boiling Point:	453.7 °C at 760 mmHg	Vapour Pressure:	2.03E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-007  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  4.834
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -8.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6668
   Biowin2 (Non-Linear Model)     :   0.4987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5937
 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):  0.000676 Pa (5.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00444 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5350 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1941
      Log Koc:  3.288 

 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 = 2.441 (BCF = 276)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+007  hours   (8.936E+005 days)
    Half-Life from Model Lake :  2.34E+008  hours   (9.749E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000396        4.8          1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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