ChemSpider 2D Image | 2,2-Bis({[3-(2-methyl-1-aziridinyl)propanoyl]oxy}methyl)butyl 3-(2-methyl-1-aziridinyl)propanoate | C24H41N3O6

2,2-Bis({[3-(2-methyl-1-aziridinyl)propanoyl]oxy}methyl)butyl 3-(2-methyl-1-aziridinyl)propanoate

  • Molecular FormulaC24H41N3O6
  • Average mass467.599 Da
  • Monoisotopic mass467.299530 Da
  • ChemSpider ID85374

More details:

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

1-Aziridinepropanoic acid, 2-methyl-, 2,2-bis[[3-(2-methyl-1-aziridinyl)-1-oxopropoxy]methyl]butyl ester [ACD/Index Name]
2,2-Bis({[3-(2-methyl-1-aziridinyl)propanoyl]oxy}methyl)butyl 3-(2-methyl-1-aziridinyl)propanoate [ACD/IUPAC Name]
2,2-Bis({[3-(2-methyl-1-aziridinyl)propanoyl]oxy}methyl)butyl-3-(2-methyl-1-aziridinyl)propanoat [German] [ACD/IUPAC Name]
2,2-Bis({[3-(2-methylaziridin-1-yl)propanoyl]oxy}methyl)butyl 3-(2-methylaziridin-1-yl)propanoate
264-763-3 [EINECS]
3-(2-Méthyl-1-aziridinyl)propanoate de 2,2-bis({[3-(2-méthyl-1-aziridinyl)propanoyl]oxy}méthyl)butyle [French] [ACD/IUPAC Name]
64265-57-2 [RN]
[64265-57-2] [RN]
1-Aziridinepropanoic acid, 2-methyl-, 2-ethyl-2-((3-(2-methyl-1-aziridinyl)-1-oxopropoxy)methyl)-1,3-propanediyl ester
2-(((3-(2-Methylaziridin-1-yl)propanoyl)oxy)methyl)butane-1,2-diyl bis(3-(2-methylaziridin-1-yl)propanoate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

405442_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±30.1 °C
Index of Refraction: 1.517
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 69.25
Polar Surface Area: 88 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 407.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  336.9
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5353.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -17.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2478
   Biowin2 (Non-Linear Model)     :   0.5536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6099  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7576
   Biowin6 (MITI Non-Linear Model):   0.2571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5072
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 18.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  1.66E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4253 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.74E+005
      Log Koc:  5.241 

 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 = 0.691 (BCF = 4.904)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.411E+015  hours   (2.254E+014 days)
    Half-Life from Model Lake : 5.902E+016  hours   (2.459E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.6e-011        4.25         1000       
   Water     28.7            4.32e+003    1000       
   Soil      71.2            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.56e+003 hr

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