ChemSpider 2D Image | 1,4-Benzodioxan-6-yl methyl ketone | C10H10O3

1,4-Benzodioxan-6-yl methyl ketone

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID68627

More details:

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)éthanone [French] [ACD/IUPAC Name]
1,4-Benzodioxan-6-yl methyl ketone
220-726-3 [EINECS]
2879-20-1 [RN]
Ethanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
[2879-20-1] [RN]
1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006823 [DBID]
179027_ALDRICH [DBID]
A2271/0095736 [DBID]
CCRIS 4693 [DBID]
EU-0000213 [DBID]
Maybridge1_002180 [DBID]
SDCCGMLS-0065885.P001 [DBID]
ZINC03861306 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 313.7±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 134.5±14.0 °C
Index of Refraction: 1.540
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.08
ACD/KOC (pH 5.5): 207.07
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.08
ACD/KOC (pH 7.4): 207.07
Polar Surface Area: 36 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 149.9±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00201  (Modified Grain method)
    Subcooled liquid VP: 0.0051 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):  1898
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1932.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   7.56E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9334
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7547
   Biowin6 (MITI Non-Linear Model):   0.8473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1943
 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):  0.68 Pa (0.0051 mm Hg)
  Log Koa (Koawin est  ): 7.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E-006 
       Octanol/air (Koa) model:  2.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  0.00166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0743 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.54
      Log Koc:  1.424 

 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 = -0.213 (BCF = 0.6119)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1035  hours   (43.13 days)
    Half-Life from Model Lake :  1.14E+004  hours   (475.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.507           8.26         1000       
   Water     36.7            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 732 hr

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