ChemSpider 2D Image | 1-(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone | C10H9BrO3

1-(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

  • Molecular FormulaC10H9BrO3
  • Average mass257.081 Da
  • Monoisotopic mass255.973495 Da
  • ChemSpider ID2017255

More details:

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

1-(7-Brom-2,3-dihydro-1,4-benzodioxin-6-yl)ethanon [German] [ACD/IUPAC Name]
1-(7-Bromo-2,3-Dihydro-1,4-Benzodioxin-6-Yl)Ethan-1-One
1-(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone [ACD/IUPAC Name]
1-(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)éthanone [French] [ACD/IUPAC Name]
59820-90-5 [RN]
Ethanone, 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
1-(6-BROMO-2,3-DIHYDROBENZO[B][1,4]DIOXIN-7-YL)ETHANONE
1-(7-Bromo-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanone
175136-35-3 [RN]
More...

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

MFCD00168681 [DBID]
CCRIS 4693 [DBID]
Maybridge1_001972 [DBID]
ZINC04293872 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 366.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.7±27.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.14
    ACD/KOC (pH 5.5): 506.48
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.14
    ACD/KOC (pH 7.4): 506.48
    Polar Surface Area: 36 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 166.1±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000421  (Modified Grain method)
    Subcooled liquid VP: 0.0017 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):  2067
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.917E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -6.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3057
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4818
   Biowin6 (MITI Non-Linear Model):   0.3450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1455
 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):  0.227 Pa (0.0017 mm Hg)
  Log Koa (Koawin est  ): 7.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  1.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1176 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000768 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.626 (BCF = 0.2365)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.98E+005  hours   (8251 days)
    Half-Life from Model Lake :  2.16E+006  hours   (9.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0567          18.2         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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