ChemSpider 2D Image | N-{1-[4-(3-Amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide | C28H32N6O

N-{1-[4-(3-Amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide

  • Molecular FormulaC28H32N6O
  • Average mass468.593 Da
  • Monoisotopic mass468.263763 Da
  • ChemSpider ID9671249

More details:

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

Cyclohexanecarboxamide, N-[1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)- [ACD/Index Name]
N-{1-[4-(3-Amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl}-4-(aminomethyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{1-[4-(3-Amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-{1-[4-(3-Amino-1H-indazol-6-yl)-2-pyridinyl]-2-phényléthyl}-4-(aminométhyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 775.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 422.6±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 139.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.51
Polar Surface Area: 123 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 376.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-019  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  1.892
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  375.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-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:  -23.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.2664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7319  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5351
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4867
 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):  4.29E-013 Pa (3.22E-015 mm Hg)
  Log Koa (Koawin est  ): 26.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E+006 
       Octanol/air (Koa) model:  8.55E+013 
   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 = 272.0846 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.304 Min
   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    :  4.92E+007
      Log Koc:  7.692 

 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 = 1.805 (BCF = 63.83)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+022  hours   (4.225E+020 days)
    Half-Life from Model Lake : 1.106E+023  hours   (4.609E+021 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       1.9e-010        0.943        1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

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