ChemSpider 2D Image | 3-{4-[3-(1-Piperidinyl)propanoyl]-1-piperazinyl}propyl nitrate | C15H28N4O4

3-{4-[3-(1-Piperidinyl)propanoyl]-1-piperazinyl}propyl nitrate

  • Molecular FormulaC15H28N4O4
  • Average mass328.407 Da
  • Monoisotopic mass328.211060 Da
  • ChemSpider ID9133640

More details:

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

1-Propanone, 1-[4-[3-(nitrooxy)propyl]-1-piperazinyl]-3-(1-piperidinyl)- [ACD/Index Name]
3-{4-[3-(1-Piperidinyl)propanoyl]-1-piperazinyl}propyl nitrate [ACD/IUPAC Name]
3-{4-[3-(1-Piperidinyl)propanoyl]-1-piperazinyl}propylnitrat [German] [ACD/IUPAC Name]
Nitrate de 3-{4-[3-(1-pipéridinyl)propanoyl]-1-pipérazinyl}propyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 490.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±28.7 °C
Index of Refraction: 1.518
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.24
Polar Surface Area: 82 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 283.1±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  1030
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9426e+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 :   5.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -14.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3908
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9096  (months      )
   Biowin4 (Primary Survey Model) :   3.0033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1167
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8317
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 15.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  1.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.4531 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.06E+004
      Log Koc:  4.025 

 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 = 0.119 (BCF = 1.316)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.101E+013  hours   (8.754E+011 days)
    Half-Life from Model Lake : 2.292E+014  hours   (9.55E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       8.78e-010       1.03         1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form