ChemSpider 2D Image | MFCD03931225 | C15H22N2O6

MFCD03931225

  • Molecular FormulaC15H22N2O6
  • Average mass326.345 Da
  • Monoisotopic mass326.147797 Da
  • ChemSpider ID321023

More details:






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

3,3'-[Méthylènebis(4,5-dihydro-1,2-oxazole-5,3-diyl)]dipropanoate de diméthyle [French] [ACD/IUPAC Name]
3-Isoxazolepropanoic acid, 5,5'-methylenebis[4,5-dihydro-, dimethyl ester [ACD/Index Name]
Dimethyl 3,3'-[methylenebis(4,5-dihydro-1,2-oxazole-5,3-diyl)]dipropanoate [ACD/IUPAC Name]
Dimethyl-3,3'-[methylenbis(4,5-dihydro-1,2-oxazol-5,3-diyl)]dipropanoat [German] [ACD/IUPAC Name]
Methyl 3-(5-((3-(3-methoxy-3-oxopropyl)-4,5-dihydro-5-isoxazolyl)methyl)-4,5-dihydro-3-isoxazolyl)propanoate
methyl 3-(5-{[3-(3-methoxy-3-oxopropyl)-4,5-dihydro-5-isoxazolyl]methyl}-4,5-dihydro-3-isoxazolyl)propanoate
MFCD03931225

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

AIDS131869 [DBID]
AIDS-131869 [DBID]
NCI60_007571 [DBID]
NSC624868 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 439.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 179.9±25.9 °C
Index of Refraction: 1.562
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.34
ACD/KOC (pH 5.5): 400.39
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.34
ACD/KOC (pH 7.4): 400.39
Polar Surface Area: 96 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 245.3±7.0 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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  169.5
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.913E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -7.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8348  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7410
   Biowin6 (MITI Non-Linear Model):   0.5980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9895
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00208 Pa (1.56E-005 mm Hg)
  Log Koa (Koawin est  ): 9.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8715 E-12 cm3/molecule-sec
      Half-Life =     1.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8094
      Log Koc:  3.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.458  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.837 (BCF = 6.871)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.647E+006  hours   (1.52E+005 days)
    Half-Life from Model Lake : 3.979E+007  hours   (1.658E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0059          32.6         1000       
   Water     22.8            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 708 hr




                    

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