ChemSpider 2D Image | 4-(4-Bromophenoxy)oxane | C11H13BrO2

4-(4-Bromophenoxy)oxane

  • Molecular FormulaC11H13BrO2
  • Average mass257.124 Da
  • Monoisotopic mass256.009888 Da
  • ChemSpider ID11532365

More details:

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

215453-84-2 [RN]
2H-Pyran, 4-(4-bromophenoxy)tetrahydro- [ACD/Index Name]
4-(4-Bromophenoxy)oxane
4-(4-Bromophenoxy)tetrahydro-2H-pyran [ACD/IUPAC Name]
4-(4-Bromophénoxy)tétrahydro-2H-pyrane [French] [ACD/IUPAC Name]
4-(4-Bromphenoxy)tetrahydro-2H-pyran [German] [ACD/IUPAC Name]
(2S,3S,4R,5S)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
[215453-84-2] [RN]
4-(4-BROMOPHENOXY)OXANE|4-(4-BROMOPHENOXY)OXANE
HC-2263
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 329.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 147.9±20.6 °C
    Index of Refraction: 1.553
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 160.04
    ACD/KOC (pH 5.5): 1316.42
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 160.04
    ACD/KOC (pH 7.4): 1316.42
    Polar Surface Area: 18 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 183.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000526  (Modified Grain method)
    Subcooled liquid VP: 0.00172 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):  22.77
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-007  atm-m3/mole
   Group Method:   1.41E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.816E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -5.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2993
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4349
   Biowin6 (MITI Non-Linear Model):   0.2927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0655
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 8.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  9.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1244 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226.4
      Log Koc:  2.355 

 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 = 1.984 (BCF = 96.4)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4866  hours   (202.8 days)
    Half-Life from Model Lake : 5.322E+004  hours   (2217 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.2             5.57         1000       
   Water     17.2            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.22            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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