ChemSpider 2D Image | impacarzine | C28H55N5O2

impacarzine

  • Molecular FormulaC28H55N5O2
  • Average mass493.769 Da
  • Monoisotopic mass493.435577 Da
  • ChemSpider ID2298540

More details:

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

1-piperazinecarboxamide, N,N-diethyl-4-(2-(2-oxo-3-tetradecyl-1-imidazolidinyl)ethyl)-
1-Piperazinecarboxamide, N,N-diethyl-4-[2-(2-oxo-3-tetradecyl-1-imidazolidinyl)ethyl]- [ACD/Index Name]
255-324-7 [EINECS]
25G65PH99M
41340-39-0 [RN]
impacarzina [Spanish] [INN]
impacarzine [INN]
impacarzine [French] [INN]
impacarzinum [Latin] [INN]
N,N-Diethyl-4-(2-(2-oxo-3-tetradecyl-1-imidazolidinyl)ethyl)-1-piperazinecarboxamide
More...

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

4072 [DBID]
Asta 5531 [DBID]
V 5531 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 619.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 227.7±22.5 °C
Index of Refraction: 1.503
Molar Refractivity: 145.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 15246.00
ACD/KOC (pH 5.5): 13744.90
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 292190.97
ACD/KOC (pH 7.4): 263422.22
Polar Surface Area: 50 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 493.2±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-013  (Modified Grain method)
    Subcooled liquid VP: 2.48E-010 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):  0.004891
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030344 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -18.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4156
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1515  (months      )
   Biowin4 (Primary Survey Model) :   3.1164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1180
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0735
 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):  3.31E-008 Pa (2.48E-010 mm Hg)
  Log Koa (Koawin est  ): 24.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.7 
       Octanol/air (Koa) model:  1.03E+012 
   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 = 151.7747 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 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    :  3.2E+006
      Log Koc:  6.505 

 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 = 2.493 (BCF = 311.4)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+017  hours   (7.385E+015 days)
    Half-Life from Model Lake : 1.934E+018  hours   (8.057E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       1.12e-010       1.69         1000       
   Water     2.17            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 5.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement