ChemSpider 2D Image | 1-[3-(2,3-Dihydro-1H-inden-5-ylamino)-3-oxopropyl]-4-piperidinecarboxamide | C18H25N3O2

1-[3-(2,3-Dihydro-1H-inden-5-ylamino)-3-oxopropyl]-4-piperidinecarboxamide

  • Molecular FormulaC18H25N3O2
  • Average mass315.410 Da
  • Monoisotopic mass315.194672 Da
  • ChemSpider ID646791

More details:

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

1-[3-(2,3-Dihydro-1H-inden-5-ylamino)-3-oxopropyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[3-(2,3-Dihydro-1H-inden-5-ylamino)-3-oxopropyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[3-(2,3-Dihydro-1H-indén-5-ylamino)-3-oxopropyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-Piperidinepropanamide, 4-(aminocarbonyl)-N-(2,3-dihydro-1H-inden-5-yl)- [ACD/Index Name]
1-[2-(Indan-5-ylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid amide
1-[2-(N-indan-5-ylcarbamoyl)ethyl]piperidine-4-carboxamide
1-[3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxopropyl]piperidine-4-carboxamide
428847-86-3 [RN]
AC1LEPST
AGN-PC-0JVQ88
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03086352 [DBID]
MLS000121858 [DBID]
SMR000119289 [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: 596.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.7±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.89
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 6.34
    ACD/KOC (pH 7.4): 92.44
    Polar Surface Area: 75 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 260.1±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.41E-009 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):  1922
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6691e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -12.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8124
   Biowin2 (Non-Linear Model)     :   0.8442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1389  (months      )
   Biowin4 (Primary Survey Model) :   3.5155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2101
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3438
 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):  3.21E-007 Pa (2.41E-009 mm Hg)
  Log Koa (Koawin est  ): 13.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34 
       Octanol/air (Koa) model:  5.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.9828 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.251 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.573E+004
      Log Koc:  4.197 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+011  hours   (5.375E+009 days)
    Half-Life from Model Lake : 1.407E+012  hours   (5.864E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.96e-005       0.673        1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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