ChemSpider 2D Image | 4-(1-Piperidinylcarbonyl)-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}-1-cubanecarboxamide | C30H39N3O3

4-(1-Piperidinylcarbonyl)-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}-1-cubanecarboxamide

  • Molecular FormulaC30H39N3O3
  • Average mass489.649 Da
  • Monoisotopic mass489.299133 Da
  • ChemSpider ID167122

More details:

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

4-(1-Piperidinylcarbonyl)-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}-1-cubancarboxamid [German] [ACD/IUPAC Name]
4-(1-Piperidinylcarbonyl)-N-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}-1-cubanecarboxamide [ACD/IUPAC Name]
4-(1-Pipéridinylcarbonyl)-N-{3-[3-(1-pipéridinylméthyl)phénoxy]propyl}-1-cubanecarboxamide [French] [ACD/IUPAC Name]
Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1-carboxamide, 4-(1-piperidinylcarbonyl)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- [ACD/Index Name]
152191-51-0 [RN]
N-(3-(3-PIPERIDIN-1-YLMETHYLPHENOXY)PROPYL)-4-PIPERIDIN-1-YLCARBONYLPENTACYCLO(4.2.0.0(2,5).0(3,8).0(4,7))OCTANE CARBOXAMIDE
N-(3-(3-piperidinomethylphenoxy)propyl)-4-piperidinocarbonylpentacyclo(4.2.0.0(2,5).0(3,8).0(4,7))oc
N-(3-(3-Piperidinomethylphenoxy)propyl)-4-piperidinocarbonylpentacyclo(4.2.0.0(2,5).0(3,8).0(4,7))octane carboxamide
Ppppoc

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.8±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: 382.5±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 20.43
Polar Surface Area: 62 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 368.2±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 7.14E-012 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):  0.8076
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.334E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4935
   Biowin2 (Non-Linear Model)     :   0.1210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2715  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1516
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1395
 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):  9.52E-010 Pa (7.14E-012 mm Hg)
  Log Koa (Koawin est  ): 18.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E+003 
       Octanol/air (Koa) model:  1.33E+006 
   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 = 207.0720 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 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    :  1.052E+007
      Log Koc:  7.022 

 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 = 2.017 (BCF = 104.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.468E+013  hours   (3.528E+012 days)
    Half-Life from Model Lake : 9.238E+014  hours   (3.849E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       6.72e-006       1.24         1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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