ChemSpider 2D Image | DMPA | C16H16O3

DMPA

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID81777

More details:

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

1,2-Diphenyl-2,2-dimethoxyethanone
1,2-diphenylethane-1,2-dione, dimethyl ketal
1DK0094V28
2,2-dimethoxy-1,2-di(phenyl)ethanone
2,2-Dimethoxy-1,2-diphenylethanon [German] [ACD/IUPAC Name]
2,2-Dimethoxy-1,2-diphenylethanone [ACD/IUPAC Name]
2,2-Diméthoxy-1,2-diphényléthanone [French] [ACD/IUPAC Name]
2,2-Dimethoxy-2-phenylacetophenone
2,2-Dimethoxyphenylacetophenone
246-386-6 [EINECS]
More...

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

2054295 [DBID]
196118_ALDRICH [DBID]
38781_FLUKA [DBID]
38782_FLUKA [DBID]
ChemDiv3_000525 [DBID]
IR 651 [DBID]
IRG 651 [DBID]
KB 1 [DBID]
Oprea1_031777 [DBID]
ST5308308 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable, but light-sensitive. Combustible. Incompatible with strong acids,strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 > 6000 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      1968 (estimated with error: 89) NIST Spectra mainlib_164611, replib_70279

    • Retention Index (Linear):

      1874 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 10 min; Start time: 3 min; CAS no: 24650428; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yoo, S.J.; Pace, G.V.; Khoo, B.K.; Lech, J.; Hartman, T.G., Mass Spectrometry and Gas Chromatographic Retention Indices of Selected UV/EB-Curable Monomers and Photoinitiators Commonly Used in Food Packaging Print and Coating Formulations, Radtech Report, Radtech Report; Technical Paper, 2004, 8.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 169.6±14.3 °C
Index of Refraction: 1.553
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.66
ACD/KOC (pH 5.5): 3150.69
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.66
ACD/KOC (pH 7.4): 3150.69
Polar Surface Area: 36 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 228.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  66.32
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.644E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -6.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0099
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2209
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0816
 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):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 9.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.00139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7324 E-12 cm3/molecule-sec
      Half-Life =     1.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.74
      Log Koc:  1.761 

 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 = 0.730 (BCF = 5.366)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.435E+005  hours   (1.014E+004 days)
    Half-Life from Model Lake : 2.656E+006  hours   (1.107E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0289          33.2         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.27            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


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