ChemSpider 2D Image | Bis[(1-carbamimidoyl-3-piperidinyl)methyl] pimelate | C21H38N6O4

Bis[(1-carbamimidoyl-3-piperidinyl)methyl] pimelate

  • Molecular FormulaC21H38N6O4
  • Average mass438.564 Da
  • Monoisotopic mass438.295441 Da
  • ChemSpider ID8415803

More details:

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

Bis[(1-carbamimidoyl-3-piperidinyl)methyl] pimelate [ACD/IUPAC Name]
Bis[(1-carbamimidoyl-3-piperidinyl)methyl]pimelat [German] [ACD/IUPAC Name]
Heptanedioic acid, bis[[1-[(E)-aminoiminomethyl]-3-piperidinyl]methyl] ester [ACD/Index Name]
Pimélate de bis[(1-carbamimidoyl-3-pipéridinyl)méthyle] [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.2±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 114.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -3.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 329.6±7.0 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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  44.87
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1701e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.710E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -21.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8871
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6235
   Biowin6 (MITI Non-Linear Model):   0.3536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4805
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 23.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  7.82E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.2361 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.053E+004
      Log Koc:  4.906 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.832E-002  L/mol-sec
  Kb Half-Life at pH 8:     117.423  days   
  Kb Half-Life at pH 7:       3.215  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.737 (BCF = 5.452)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.151E+020  hours   (8.963E+018 days)
    Half-Life from Model Lake : 2.347E+021  hours   (9.778E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       5.59e-014       1.08         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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