ChemSpider 2D Image | Diethyl 4,4'-methylenedipiperazine-1-carboxylate | C15H28N4O4

Diethyl 4,4'-methylenedipiperazine-1-carboxylate

  • Molecular FormulaC15H28N4O4
  • Average mass328.407 Da
  • Monoisotopic mass328.211060 Da
  • ChemSpider ID103816

More details:

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

1-Piperazinecarboxylic acid, 4,4'-methylenebis-, diethyl ester [ACD/Index Name]
4,4'-Méthylènedi(1-pipérazinecarboxylate) de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4,4'-methylenedi(1-piperazinecarboxylate) [ACD/IUPAC Name]
Diethyl 4,4'-methylenedipiperazine-1-carboxylate
Diethyl-4,4'-methylendi(1-piperazincarboxylat) [German] [ACD/IUPAC Name]
1-Piperazinecarboxylic acid, 4,4'-methylenedi-, diethyl ester
4-23-00-00249 [Beilstein]
63981-46-4 [RN]
6535-71-3 [RN]
Bis(4-carbethoxy-1-piperazine) methane

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

BRN 0323328 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 428.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.1±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.34
Polar Surface Area: 66 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 279.0±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-006  (Modified Grain method)
    Subcooled liquid VP: 2.11E-005 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):  3775
       log Kow used: 0.05 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.7e+004 mg/L (27 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  47000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -11.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3398
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8704  (months      )
   Biowin4 (Primary Survey Model) :   3.1852  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2146
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3549
 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):  0.00281 Pa (2.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0371 
       Mackay model           :  0.0786 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.6833 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.276 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1787
      Log Koc:  3.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.156E-015  L/mol-sec
  Kb Half-Life at pH 8: 4.260E+012  years  
  Kb Half-Life at pH 7: 4.260E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.883E+010  hours   (1.201E+009 days)
    Half-Life from Model Lake : 3.145E+011  hours   (1.311E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.43e-007       0.843        1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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