ChemSpider 2D Image | Ethyl ({2,4-dioxo-1-[2-(1-piperazinyl)ethyl]-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)carbamate | C14H21N5O5

Ethyl ({2,4-dioxo-1-[2-(1-piperazinyl)ethyl]-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)carbamate

  • Molecular FormulaC14H21N5O5
  • Average mass339.347 Da
  • Monoisotopic mass339.154266 Da
  • ChemSpider ID321059

More details:

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

({2,4-Dioxo-1-[2-(1-pipérazinyl)éthyl]-1,2,3,4-tétrahydro-5-pyrimidinyl}carbonyl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[[1,2,3,4-tetrahydro-2,4-dioxo-1-[2-(1-piperazinyl)ethyl]-5-pyrimidinyl]carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl ({2,4-dioxo-1-[2-(1-piperazinyl)ethyl]-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)carbamate [ACD/IUPAC Name]
Ethyl-({2,4-dioxo-1-[2-(1-piperazinyl)ethyl]-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)carbamat [German] [ACD/IUPAC Name]
Ethyl (2,4-dioxo-1-(2-(1-piperazinyl)ethyl)-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonylcarbamate

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

AIDS131899 [DBID]
AIDS-131899 [DBID]
NCI60_007607 [DBID]
NSC624905 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.538
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.32
ACD/LogD (pH 5.5): -3.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 261.5±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-016  (Modified Grain method)
    Subcooled liquid VP: 6.59E-013 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):  6242
       log Kow used: -1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.41E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.571E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -24.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5346
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2189  (months      )
   Biowin4 (Primary Survey Model) :   3.1134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1152
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6167
 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):  8.79E-011 Pa (6.59E-013 mm Hg)
  Log Koa (Koawin est  ): 22.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+004 
       Octanol/air (Koa) model:  8.63E+009 
   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 = 202.8679 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  170
      Log Koc:  2.230 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.173E-002  L/mol-sec
  Kb Half-Life at pH 8:     111.836  days   
  Kb Half-Life at pH 7:       3.062  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.475E+022  hours   (1.865E+021 days)
    Half-Life from Model Lake : 4.882E+023  hours   (2.034E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.34e-013       1.26         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement