ChemSpider 2D Image | 4,4'-(1,2-Propanediyl)bis[1-(4-morpholinylmethyl)-2,6-piperazinedione] | C21H34N6O6

4,4'-(1,2-Propanediyl)bis[1-(4-morpholinylmethyl)-2,6-piperazinedione]

  • Molecular FormulaC21H34N6O6
  • Average mass466.531 Da
  • Monoisotopic mass466.253998 Da
  • ChemSpider ID111732

More details:

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

1-(morpholin-4-ylmethyl)-4-{2-[4-(morpholin-4-ylmethyl)-3,5-dioxopiperazin-1-yl]propyl}piperazine-2,6-dione
1-[(morpholin-4-yl)methyl]-4-(2-{4-[(morpholin-4-yl)methyl]-3,5-dioxopiperazin-1-yl}propyl)piperazine-2,6-dione
108093-90-9 [RN]
2,6-Piperazinedione, 4,4'-(1-methyl-1,2-ethanediyl)bis[1-(4-morpholinylmethyl)- [ACD/Index Name]
4,4'-(1,2-Propandiyl)bis[1-(4-morpholinylmethyl)-2,6-piperazindion] [German] [ACD/IUPAC Name]
4,4'-(1,2-Propanediyl)bis[1-(4-morpholinylmethyl)-2,6-piperazinedione] [ACD/IUPAC Name]
4,4'-(1,2-Propanediyl)bis[1-(4-morpholinylméthyl)-2,6-pipérazinedione] [French] [ACD/IUPAC Name]
95604-83-4 [RN]
1-(morpholin-4-ylmethyl)-4-[2-[4-(morpholin-4-ylmethyl)-3,5-dioxopiperazin-1-yl]propyl]piperazine-2,6-dione
dl-1,2-Bis(4-morpholinomethyl-3,5-dioxopiperazin-1-yl)propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AT 2153 [DBID]
AT-2153 [DBID]
MM 159 [DBID]
MST-02 [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: 679.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 364.7±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 116.2±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.64
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.57
    Polar Surface Area: 106 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 355.6±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) =  -5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-018  (Modified Grain method)
    Subcooled liquid VP: 8.89E-015 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):  1e+006
       log Kow used: -5.50 (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 :   1.19E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.50  (KowWin est)
  Log Kaw used:  -22.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9903
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1316  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0032  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.5854
 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):  1.19E-012 Pa (8.89E-015 mm Hg)
  Log Koa (Koawin est  ): 16.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+006 
       Octanol/air (Koa) model:  1.6E+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 = 573.9664 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.417 Min
   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    :  1545
      Log Koc:  3.189 

 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: -5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+021  hours   (4.428E+019 days)
    Half-Life from Model Lake : 1.159E+022  hours   (4.83E+020 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       2.93e-009       0.447        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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