ChemSpider 2D Image | N-(4-sec-Butylphenyl)-1-(2-pyrimidinyl)-3-piperidinecarboxamide | C20H26N4O

N-(4-sec-Butylphenyl)-1-(2-pyrimidinyl)-3-piperidinecarboxamide

  • Molecular FormulaC20H26N4O
  • Average mass338.447 Da
  • Monoisotopic mass338.210663 Da
  • ChemSpider ID569160

More details:

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

3-Piperidinecarboxamide, N-[4-(1-methylpropyl)phenyl]-1-(2-pyrimidinyl)- [ACD/Index Name]
N-(4-sec-Butylphenyl)-1-(2-pyrimidinyl)-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(4-sec-Butylphenyl)-1-(2-pyrimidinyl)-3-piperidinecarboxamide [ACD/IUPAC Name]
N-(4-sec-Butylphényl)-1-(2-pyrimidinyl)-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(2-pyrimidyl)-N-(4-sec-butylphenyl)nipecotamide
1-(PYRIMIDIN-2-YL)-N-[4-(SEC-BUTYL)PHENYL]PIPERIDINE-3-CARBOXAMIDE
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (4-sec-butyl-phenyl)-amide
N-[4-(BUTAN-2-YL)PHENYL]-1-(PYRIMIDIN-2-YL)PIPERIDINE-3-CARBOXAMIDE

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

ASN 06482124 [DBID]
MLS000033001 [DBID]
SMR000006786 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 566.65
ACD/KOC (pH 5.5): 2974.07
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 774.05
ACD/KOC (pH 7.4): 4062.60
Polar Surface Area: 58 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 293.3±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  1.094
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.612E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6460
   Biowin2 (Non-Linear Model)     :   0.3204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0674  (months      )
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0636
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1298
 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):  2.65E-006 Pa (1.99E-008 mm Hg)
  Log Koa (Koawin est  ): 13.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  4.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7535 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.96E+004
      Log Koc:  4.292 

 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 = 2.747 (BCF = 558)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.935E+007  hours   (1.223E+006 days)
    Half-Life from Model Lake : 3.202E+008  hours   (1.334E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00893         2.89         1000       
   Water     8.23            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  7.76            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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