ChemSpider 2D Image | 1-{2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl}-4-(2-furoyl)piperazin-1-ium | C18H27N4O4

1-{2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl}-4-(2-furoyl)piperazin-1-ium

  • Molecular FormulaC18H27N4O4
  • Average mass363.431 Da
  • Monoisotopic mass363.202667 Da
  • ChemSpider ID6303683

  • Charge - Charge

More details:

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

1-{2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl}-4-(2-furoyl)piperazin-1-ium [ACD/IUPAC Name]
1-{2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl}-4-(2-furoyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-{2-[(Cyclohexylcarbamoyl)amino]-2-oxoéthyl}-4-(2-furoyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-[2-[[(cyclohexylamino)carbonyl]amino]-2-oxoethyl]-4-(2-furanylcarbonyl)- [ACD/Index Name]

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

ZINC06552685 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 129.52
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.59
ACD/KOC (pH 7.4): 134.17
Polar Surface Area: 96 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 6.09E-011 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):  1233
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.188E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -16.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5799
   Biowin2 (Non-Linear Model)     :   0.1585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0892  (months      )
   Biowin4 (Primary Survey Model) :   3.2423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0602
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1076
 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):  8.12E-009 Pa (6.09E-011 mm Hg)
  Log Koa (Koawin est  ): 17.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  369 
       Octanol/air (Koa) model:  8.93E+004 
   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 = 176.3213 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  899.8
      Log Koc:  2.954 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.088E+015  hours   (1.286E+014 days)
    Half-Life from Model Lake : 3.368E+016  hours   (1.403E+015 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       1.04e-007       1.46         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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