ChemSpider 2D Image | 5-(2-BROMOETHOXY)-2,3-DIHYDRO-1,4-BENZODIOXINE | C10H11BrO3


  • Molecular FormulaC10H11BrO3
  • Average mass259.096 Da
  • Monoisotopic mass257.989136 Da
  • ChemSpider ID2017253

More details:

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

1,4-Benzodioxin, 5-(2-bromoethoxy)-2,3-dihydro- [ACD/Index Name]
1710-62-9 [RN]
5-(2-Bromethoxy)-2,3-dihydro-1,4-benzodioxin [German] [ACD/IUPAC Name]
5-(2-Bromoéthoxy)-2,3-dihydro-1,4-benzodioxine [French] [ACD/IUPAC Name]
[1710-62-9] [RN]
5-(2-Bromoethoxy)-1,4-benzodioxane, β-Bromo-2,3-(ethylenedioxy)phenetole
5-(2-Bromoethoxy)-1,4-benzodioxane; β-Bromo-2,3-(ethylenedioxy)phenetole

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

ZINC04284614 [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: 325.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 131.6±26.4 °C
    Index of Refraction: 1.565
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.44
    ACD/KOC (pH 5.5): 534.56
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.44
    ACD/KOC (pH 7.4): 534.56
    Polar Surface Area: 28 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 172.0±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) =  0.78
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  310.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  90.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000489  (Modified Grain method)
        Subcooled liquid VP: 0.00207 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):  4515
           log Kow used: 0.78 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  98702 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.66E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.692E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.78  (KowWin est)
      Log Kaw used:  -3.964  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.744
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4641
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6295  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4801  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1993
       Biowin6 (MITI Non-Linear Model):   0.0120
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0148
     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):  0.276 Pa (0.00207 mm Hg)
      Log Koa (Koawin est  ): 4.744
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.09E-005 
           Octanol/air (Koa) model:  1.36E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000392 
           Mackay model           :  0.000869 
           Octanol/air (Koa) model:  1.09E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 510.6905 E-12 cm3/molecule-sec
          Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.080 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   101.425003 E-17 cm3/molecule-sec
          Half-Life =     0.011 Days (at 7E11 mol/cm3)
          Half-Life =     16.271 Min
       Fraction sorbed to airborne particulates (phi): 0.000631 (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 = 0.500 (BCF = 3.162)
           log Kow used: 0.78 (estimated)
     Volatilization from Water:
        Henry LC:  2.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      355.9  hours   (14.83 days)
        Half-Life from Model Lake :       4018  hours   (167.4 days)
     Removal In Wastewater Treatment:
        Total removal:               2.02  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  percent
        Total to Air:                0.15  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0175          0.176        1000       
       Water     51.9            900          1000       
       Soil      48              1.8e+003     1000       
       Sediment  0.106           8.1e+003     0          
         Persistence Time: 557 hr

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