ChemSpider 2D Image | 2-Hydroxy-3-{(2-hydroxybutyl)[2-(2-oxo-1-imidazolidinyl)ethyl]amino}propyl methacrylate | C16H29N3O5

2-Hydroxy-3-{(2-hydroxybutyl)[2-(2-oxo-1-imidazolidinyl)ethyl]amino}propyl methacrylate

  • Molecular FormulaC16H29N3O5
  • Average mass343.419 Da
  • Monoisotopic mass343.210724 Da
  • ChemSpider ID2298769

More details:






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

138519-53-6 [RN]
2-Hydroxy-3-[(2-hydroxybutyl)[2-(2-oxo-1-imidazolidinyl)ethyl]amino]propyl 2-methyl-2-propenoate
2-Hydroxy-3-{(2-hydroxybutyl)[2-(2-oxo-1-imidazolidinyl)ethyl]amino}propyl methacrylate [ACD/IUPAC Name]
2-Hydroxy-3-{(2-hydroxybutyl)[2-(2-oxo-1-imidazolidinyl)ethyl]amino}propylmethacrylat [German] [ACD/IUPAC Name]
2-Hydroxy-3-{(2-hydroxybutyl)[2-(2-oxoimidazolidin-1-yl)ethyl]amino}propyl methacrylate
2-Propenoic acid, 2-methyl-, 2-hydroxy-3-[(2-hydroxybutyl)[2-(2-oxo-1-imidazolidinyl)ethyl]amino]propyl ester [ACD/Index Name]
Méthacrylate de 2-hydroxy-3-{(2-hydroxybutyl)[2-(2-oxo-1-imidazolidinyl)éthyl]amino}propyle [French] [ACD/IUPAC Name]
2-HYDROXY-3-[(2-HYDROXYBUTYL)[2-(2-OXOIMIDAZOLIDIN-1-YL)ETHYL]AMINO]PROPYL 2-METHYLPROP-2-ENOATE
2-Propenoic acid, 2-methyl-, 2-hydroxy-3-((2-hydroxybutyl)(2-(2-oxo-1-imidazolidinyl)ethyl)amino)propyl ester
METHACRYLIC ACID 2-HYDROXY-3-[(2-HYDROXYBUTYL)[2-(2-OXO-1-IMIDAZOLIDINYL)ETHYL]AMINO]PROPYL ESTER

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.2±6.0 kJ/mol
Flash Point: 303.0±30.1 °C
Index of Refraction: 1.521
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.51
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 37.37
Polar Surface Area: 102 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 292.9±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-013  (Modified Grain method)
    Subcooled liquid VP: 7.84E-011 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):  1081
       log Kow used: -0.60 (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
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.474E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -18.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8704
   Biowin2 (Non-Linear Model)     :   0.9024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5194
   Biowin6 (MITI Non-Linear Model):   0.3042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5234
 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):  1.05E-008 Pa (7.84E-011 mm Hg)
  Log Koa (Koawin est  ): 17.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  287 
       Octanol/air (Koa) model:  1.24E+005 
   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 = 152.8967 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.214E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.834  years  
  Kb Half-Life at pH 7:      68.343  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.894E+016  hours   (3.706E+015 days)
    Half-Life from Model Lake : 9.702E+017  hours   (4.043E+016 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       2.68e-009       1.57         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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