ChemSpider 2D Image | N-Cyclohexyl-1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxamide | C18H28N4O

N-Cyclohexyl-1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxamide

  • Molecular FormulaC18H28N4O
  • Average mass316.441 Da
  • Monoisotopic mass316.226318 Da
  • ChemSpider ID2474341

More details:

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

4-Piperidinecarboxamide, N-cyclohexyl-1-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
N-Cyclohexyl-1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Cyclohexyl-1-(4,6-diméthyl-2-pyrimidinyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cyclohexylamide

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

ASN 06578522 [DBID]
ZINC04966018 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 10.87
ACD/KOC (pH 5.5): 95.38
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 111.99
ACD/KOC (pH 7.4): 982.28
Polar Surface Area: 58 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 278.8±5.0 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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.79E-008 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):  3.115
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7111
   Biowin2 (Non-Linear Model)     :   0.5344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0411  (months      )
   Biowin4 (Primary Survey Model) :   3.1715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1061
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6468
 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):  1.17E-005 Pa (8.79E-008 mm Hg)
  Log Koa (Koawin est  ): 12.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.2179 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  811.7
      Log Koc:  2.909 

 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 = 2.455 (BCF = 285)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.332E+006  hours   (3.472E+005 days)
    Half-Life from Model Lake :  9.09E+007  hours   (3.787E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00685         1.46         1000       
   Water     9.17            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  3.51            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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