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Search term: 57116-45-7 (Found by approved synonym)
ChemSpider 2D Image | Pentaerythritol tris(3-(1-aziridinyl)propionate) | C20H33N3O7

Pentaerythritol tris(3-(1-aziridinyl)propionate)

  • Molecular FormulaC20H33N3O7
  • Average mass427.492 Da
  • Monoisotopic mass427.231842 Da
  • ChemSpider ID83650

More details:

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

1-Aziridinepropanoic acid, 3-[3-(1-aziridinyl)-1-oxopropoxy]-2-[[3-(1-aziridinyl)-1-oxopropoxy]methyl]-2-(hydroxymethyl)propyl ester [ACD/Index Name]
260-568-2 [EINECS]
3-(1-Aziridinyl)propanoate de 3-{[3-(1-aziridinyl)propanoyl]oxy}-2-({[3-(1-aziridinyl)propanoyl]oxy}méthyl)-2-(hydroxyméthyl)propyle [French] [ACD/IUPAC Name]
3-{[3-(1-Aziridinyl)propanoyl]oxy}-2-({[3-(1-aziridinyl)propanoyl]oxy}methyl)-2-(hydroxymethyl)propyl 3-(1-aziridinyl)propanoate [ACD/IUPAC Name]
3-{[3-(1-Aziridinyl)propanoyl]oxy}-2-({[3-(1-aziridinyl)propanoyl]oxy}methyl)-2-(hydroxymethyl)propyl-3-(1-aziridinyl)propanoat [German] [ACD/IUPAC Name]
3-{[3-(Aziridin-1-yl)propanoyl]oxy}-2-({[3-(aziridin-1-yl)propanoyl]oxy}methyl)-2-(hydroxymethyl)propyl 3-(aziridin-1-yl)propanoate
57116-45-7 [RN]
Pentaerythritol tris(3-(1-aziridinyl)propionate)
Pentaerythritol tris[3-(1-aziridinyl)propionate]
[2,2-bis[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

76657_FLUKA [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: 542.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±6.0 kJ/mol
    Flash Point: 281.8±30.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: -0.82
    ACD/LogD (pH 5.5): -4.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.59
    Polar Surface Area: 108 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 328.6±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-012  (Modified Grain method)
    Subcooled liquid VP: 5.45E-010 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):  3.317e+005
       log Kow used: -1.40 (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:
       Aziridines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-024  atm-m3/mole
   Group Method:   6.58E-029  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -21.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4256
   Biowin2 (Non-Linear Model)     :   0.8702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8585  (months      )
   Biowin4 (Primary Survey Model) :   3.0298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0583
   Biowin6 (MITI Non-Linear Model):   0.8929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5346
 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):  7.27E-008 Pa (5.45E-010 mm Hg)
  Log Koa (Koawin est  ): 20.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.3 
       Octanol/air (Koa) model:  8.67E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0778 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 Hrs
   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    :  1165
      Log Koc:  3.066 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     138.887  days   
  Kb Half-Life at pH 7:       3.803  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-029 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.84E+025  hours   (7.666E+023 days)
    Half-Life from Model Lake : 2.007E+026  hours   (8.362E+024 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       1.69e-018       4.14         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

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