ChemSpider 2D Image | HLS754O457 | C4H6O3

HLS754O457

  • Molecular FormulaC4H6O3
  • Average mass102.089 Da
  • Monoisotopic mass102.031693 Da
  • ChemSpider ID17222

More details:






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

1,4-Dioxan-2-on [German] [ACD/IUPAC Name]
1,4-Dioxan-2-one [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxan-2-one [French] [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxan-2-one (9CI)
3041-16-5 [RN]
HLS754O457
p-dioxanone
"1,4-DIOXAN-2-ONE"
(2-Hydroxyethoxy)acetic acic γ-lactone
[3041-16-5]
More...

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

AI3-19723 [DBID]
BRN 0383602 [DBID]
NSC 60534 [DBID]
NSC60534 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 222.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 85.5±17.2 °C
Index of Refraction: 1.426
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.28
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.28
Polar Surface Area: 36 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 85.0±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) =  -1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.287  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.56 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-006  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.56  (KowWin est)
  Log Kaw used:  -3.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5258
   Biowin2 (Non-Linear Model)     :   0.9011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1051  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8128
   Biowin6 (MITI Non-Linear Model):   0.9326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3906
 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):  35.1 Pa (0.263 mm Hg)
  Log Koa (Koawin est  ): 2.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-008 
       Octanol/air (Koa) model:  2.58E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-006 
       Mackay model           :  6.84E-006 
       Octanol/air (Koa) model:  2.07E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6121 E-12 cm3/molecule-sec
      Half-Life =     1.008 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.97E-006 (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: -1.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      93.32  hours   (3.888 days)
    Half-Life from Model Lake :       1103  hours   (45.95 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.91            24.2         1000       
   Water     47.6            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 334 hr




                    

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