ChemSpider 2D Image | 1-piperidineacetamide, 4-(aminomethyl)-N-(3-cyclohexyl-1,4-dihydro-4-oxoindeno[1,2-c]pyrazol-5-yl)- | C24H31N5O2

1-piperidineacetamide, 4-(aminomethyl)-N-(3-cyclohexyl-1,4-dihydro-4-oxoindeno[1,2-c]pyrazol-5-yl)-

  • Molecular FormulaC24H31N5O2
  • Average mass421.535 Da
  • Monoisotopic mass421.247772 Da
  • ChemSpider ID4450262

More details:

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

1-piperidineacetamide, 4-(aminomethyl)-N-(3-cyclohexyl-1,4-dihydro-4-oxoindeno[1,2-c]pyrazol-5-yl)-
1-Piperidineacetamide, 4-(aminomethyl)-N-(3-cyclohexyl-2,4-dihydro-4-oxoindeno[1,2-c]pyrazol-5-yl)- [ACD/Index Name]
2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE
2-[4-(Aminomethyl)-1-piperidinyl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamid [German] [ACD/IUPAC Name]
2-[4-(Aminomethyl)-1-piperidinyl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide [ACD/IUPAC Name]
2-[4-(Aminométhyl)-1-pipéridinyl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindéno[1,2-c]pyrazol-5-yl)acétamide [French] [ACD/IUPAC Name]
2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-1,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide
2-(4-Aminomethyl-piperidin-1-yl)-N-(3-cyclohexyl-4-oxo-2,4-dihydro-indeno[1,2-c]pyrazol-5-yl)-acetamide
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D31 [DBID]
DIN-101312 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 709.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.8±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.75
Polar Surface Area: 104 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 328.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-016  (Modified Grain method)
    Subcooled liquid VP: 4.6E-013 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):  0.02555
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.922E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -19.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7671
   Biowin2 (Non-Linear Model)     :   0.2184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8857  (months      )
   Biowin4 (Primary Survey Model) :   3.1095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0454
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3776
 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):  6.13E-011 Pa (4.6E-013 mm Hg)
  Log Koa (Koawin est  ): 23.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+004 
       Octanol/air (Koa) model:  1.24E+011 
   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 = 197.6666 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   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    :  2.412E+004
      Log Koc:  4.382 

 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 = 1.917 (BCF = 82.68)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.068E+017  hours   (3.362E+016 days)
    Half-Life from Model Lake : 8.801E+018  hours   (3.667E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       2.85e-008       1.3          1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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