ChemSpider 2D Image | Methyl (4Z)-5-(1,3-dioxolan-2-yl)-2-hydroxy-4-(hydroxyimino)pentanoate | C9H15NO6

Methyl (4Z)-5-(1,3-dioxolan-2-yl)-2-hydroxy-4-(hydroxyimino)pentanoate

  • Molecular FormulaC9H15NO6
  • Average mass233.219 Da
  • Monoisotopic mass233.089935 Da
  • ChemSpider ID7874932

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-5-(1,3-Dioxolan-2-yl)-2-hydroxy-4-(hydroxyimino)pentanoate de méthyle [French] [ACD/IUPAC Name]
1,3-Dioxolane-2-pentanoic acid, α-hydroxy-γ-(hydroxyimino)-, methyl ester, (γZ)- [ACD/Index Name]
Methyl (4Z)-5-(1,3-dioxolan-2-yl)-2-hydroxy-4-(hydroxyimino)pentanoate [ACD/IUPAC Name]
Methyl-(4Z)-5-(1,3-dioxolan-2-yl)-2-hydroxy-4-(hydroxyimino)pentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-[1,3]dioxolan-2-yl-2-hydroxy-4-hydroxyimino-, methyl ester
5-[1,3]Dioxolan-2-yl-2-hydroxy-4-hydroxyimino-pentanoic acid methyl ester

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

A2946/0124076 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 431.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 214.7±28.7 °C
Index of Refraction: 1.534
Molar Refractivity: 51.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.63
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.63
Polar Surface Area: 98 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 164.2±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  2.201e+005
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9858e+005 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 :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2747
   Biowin2 (Non-Linear Model)     :   0.1230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6266
   Biowin6 (MITI Non-Linear Model):   0.5377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2322
 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):  0.00012 Pa (9.02E-007 mm Hg)
  Log Koa (Koawin est  ): 9.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.000361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.0281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3321 E-12 cm3/molecule-sec
      Half-Life =     0.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (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 :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.769E+008  hours   (2.404E+007 days)
    Half-Life from Model Lake : 6.293E+009  hours   (2.622E+008 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       7.23e-005       12.6         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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