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ChemSpider 2D Image | 1560557 | C5H10O3

1560557

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID72835

More details:






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

1,1-DIMETHOXY-2-PROPANONE
1,1-Dimethoxyaceton [German] [ACD/IUPAC Name]
1,1-Dimethoxyacetone [ACD/IUPAC Name]
1,1-Diméthoxyacétone [French] [ACD/IUPAC Name]
1560557
228-735-4 [EINECS]
2-Propanone, 1,1-dimethoxy- [ACD/Index Name]
6342-56-9 [RN]
Dimethoxymethyl methyl ketone
Methylglyoxal 1,1-dimethyl acetal
More...

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

170216_ALDRICH [DBID]
67035_FLUKA [DBID]
AI3-37790 [DBID]
NSC 50127 [DBID]
NSC50127 [DBID]
ZINC01681744 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 145.0±0.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 37.8±0.0 °C
Index of Refraction: 1.389
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.00
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.00
Polar Surface Area: 36 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 121.3±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.275e+005
       log Kow used: -0.84 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -5.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0034
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4319
   Biowin6 (MITI Non-Linear Model):   0.4238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4749
 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):  1.53E+003 Pa (11.5 mm Hg)
  Log Koa (Koawin est  ): 4.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-009 
       Octanol/air (Koa) model:  3.6E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-008 
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  2.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0865 E-12 cm3/molecule-sec
      Half-Life =     1.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2642  hours   (110.1 days)
    Half-Life from Model Lake : 2.891E+004  hours   (1205 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             36.2         1000       
   Water     44.2            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0809          3.24e+003    0          
     Persistence Time: 408 hr




                    

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