ChemSpider 2D Image | JNJ-28312141 | C26H32N6O2

JNJ-28312141

  • Molecular FormulaC26H32N6O2
  • Average mass460.571 Da
  • Monoisotopic mass460.258667 Da
  • ChemSpider ID9851700

More details:






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

1H-Imidazole-2-carboxamide, 4-cyano-N-[2-(1-cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]-4-piperidinyl]phenyl]- [ACD/Index Name]
4-Cyan-N-{2-(1-cyclohexen-1-yl)-4-[1-(N,N-dimethylglycyl)-4-piperidinyl]phenyl}-1H-imidazol-2-carboxamid [German] [ACD/IUPAC Name]
4-cyano-N-[2-(cyclohex-1-en-1-yl)-4-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}phenyl]-1H-imidazole-2-carboxamide
4-Cyano-N-{2-(1-cyclohexen-1-yl)-4-[1-(N,N-dimethylglycyl)-4-piperidinyl]phenyl}-1H-imidazole-2-carboxamide [ACD/IUPAC Name]
4-Cyano-N-{2-(1-cyclohexén-1-yl)-4-[1-(N,N-diméthylglycyl)-4-pipéridinyl]phényl}-1H-imidazole-2-carboxamide [French] [ACD/IUPAC Name]
885692-52-4 [RN]
JNJ-28312141
JNJ-28312141 FREE BASE
[885692-52-4] [RN]
1149939-55-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 129.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 105 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 361.8±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-018  (Modified Grain method)
    Subcooled liquid VP: 5.25E-015 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):  1.171
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.769 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.005E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -17.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1050
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6609  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1807
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0044
 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):  7E-013 Pa (5.25E-015 mm Hg)
  Log Koa (Koawin est  ): 20.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+006 
       Octanol/air (Koa) model:  1.02E+008 
   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 = 215.5928 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.854E+004
      Log Koc:  4.268 

 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 = 1.800 (BCF = 63.09)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+016  hours   (4.986E+014 days)
    Half-Life from Model Lake : 1.305E+017  hours   (5.439E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       9.25e-005       0.246        1000       
   Water     5.66            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.308           3.89e+004    0          
     Persistence Time: 6.95e+003 hr




                    

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