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ChemSpider 2D Image | EL7592500 | C6H12O3

EL7592500

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID198921

More details:






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

1,1-Dimethoxy-3-butanone
1,1-Dimethoxybutan-3-one
226-605-1 [EINECS]
2-Butanone, 4,4-dimethoxy- [ACD/Index Name]
3-Ketobutyraldehyde dimethyl acetal
3-Oxobutyraldehyde dimethylacetal
4,4-Dimethoxy-2-butanon [German] [ACD/IUPAC Name]
4,4-Dimethoxy-2-butanone [ACD/IUPAC Name]
4,4-Diméthoxy-2-butanone [French] [ACD/IUPAC Name]
4,4-Dimethoxybutan-2-one
More...

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

0IZ188B2ZA [DBID]
10891_FLUKA [DBID]
380067_ALDRICH [DBID]
75830_FLUKA [DBID]
AI3-22760 [DBID]
BR-68818 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3381 [DBID]
NSC 21538 [DBID]
NSC21538 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-yellow Liquid Novochemy [NC-20253]
    • Safety:

      20/21/22 Novochemy [NC-20253]
      20/21/36/37/39 Novochemy [NC-20253]
      3 Alfa Aesar A12058
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12058
      Flammable SynQuest 2117-1-X6, 67463
      GHS02 Biosynth W-105638
      GHS07; GHS09 Novochemy [NC-20253]
      H226 Alfa Aesar A12058
      H226 Biosynth W-105638
      H332; H403 Novochemy [NC-20253]
      IRRITANT Matrix Scientific 076012
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-20253]
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A12058
      R52/53 Novochemy [NC-20253]
      Warning Alfa Aesar A12058
      Warning Biosynth W-105638
      Warning Novochemy [NC-20253]
  • Gas Chromatography
    • Retention Index (Kovats):

      841 (estimated with error: 89) NIST Spectra mainlib_229879, replib_194108, replib_257681
      855 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 5436215; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      866 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 5436215; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 172.1±20.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 49.4±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.28
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.28
Polar Surface Area: 36 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 137.8±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):  152.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.747e+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 :   4.52E-008  atm-m3/mole
   Group Method:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-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:  -5.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0033
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8673  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4396
   Biowin6 (MITI Non-Linear Model):   0.4298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4489
 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):  571 Pa (4.28 mm Hg)
  Log Koa (Koawin est  ): 4.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-009 
       Octanol/air (Koa) model:  1.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-007 
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3144 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-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:  4.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.489E+004  hours   (620.5 days)
    Half-Life from Model Lake : 1.626E+005  hours   (6773 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       0.548           8.47         1000       
   Water     43.3            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0793          3.24e+003    0          
     Persistence Time: 433 hr




                    

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