ChemSpider 2D Image | 1,3-Diacetoxy-2-propanone | C7H10O5

1,3-Diacetoxy-2-propanone

  • Molecular FormulaC7H10O5
  • Average mass174.151 Da
  • Monoisotopic mass174.052826 Da
  • ChemSpider ID212815

More details:






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

1,3-Diacetoxy-2-propanone
2-Oxo-1,3-propandiyl-diacetat [German] [ACD/IUPAC Name]
2-Oxo-1,3-propanediyl diacetate [ACD/IUPAC Name]
2-Oxopropane-1,3-diyl diacetate
2-Propanone, 1,3-bis(acetyloxy)- [ACD/Index Name]
6946-10-7 [RN]
Diacétate de 2-oxo-1,3-propanediyle [French] [ACD/IUPAC Name]
(3-acetyloxy-2-oxopropyl) acetate
[6946-10-7]
07.10.6946
More...

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

NSC403750 [DBID]
NSC524606 [DBID]
NSC53175 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 242.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 101.3±23.2 °C
Index of Refraction: 1.427
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.49
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.49
Polar Surface Area: 70 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 148.2±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.266  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.621e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5882e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-008  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0723  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0989
   Biowin6 (MITI Non-Linear Model):   0.9840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6807
 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):  32.5 Pa (0.244 mm Hg)
  Log Koa (Koawin est  ): 6.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-008 
       Octanol/air (Koa) model:  7.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-006 
       Mackay model           :  7.38E-006 
       Octanol/air (Koa) model:  6.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3259 E-12 cm3/molecule-sec
      Half-Life =     4.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-006 (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 :  3.995E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.008  days   
  Kb Half-Life at pH 7:      20.079  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.48E+004  hours   (2283 days)
    Half-Life from Model Lake : 5.979E+005  hours   (2.491E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.315           110          1000       
   Water     38.5            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 566 hr




                    

Click to predict properties on the Chemicalize site






Advertisement