ChemSpider 2D Image | 4-(4-Bromophenyl)-3,6-dihydro-2H-pyran | C11H11BrO

4-(4-Bromophenyl)-3,6-dihydro-2H-pyran

  • Molecular FormulaC11H11BrO
  • Average mass239.108 Da
  • Monoisotopic mass237.999313 Da
  • ChemSpider ID11442059

More details:

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

223555-87-1 [RN]
2H-Pyran, 4-(4-bromophenyl)-3,6-dihydro- [ACD/Index Name]
4-(4-Bromophenyl)-3,6-dihydro-2H-pyran [ACD/IUPAC Name]
4-(4-Bromophényl)-3,6-dihydro-2H-pyrane [French] [ACD/IUPAC Name]
4-(4-Bromphenyl)-3,6-dihydro-2H-pyran [German] [ACD/IUPAC Name]
[223555-87-1] [RN]
1-bromo-4-(5,6-dihydro-2h-pyran-4-yl)benzene
AGN-PC-03QAV7
K-6303
MFCD18801100
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 304.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 120.2±29.0 °C
    Index of Refraction: 1.581
    Molar Refractivity: 56.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 245.62
    ACD/KOC (pH 5.5): 1788.77
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 245.62
    ACD/KOC (pH 7.4): 1788.77
    Polar Surface Area: 9 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 169.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00104  (Modified Grain method)
    Subcooled liquid VP: 0.003 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):  13.54
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  155.31 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 :   1.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1760
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2673
   Biowin6 (MITI Non-Linear Model):   0.1463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2365
 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):  0.4 Pa (0.003 mm Hg)
  Log Koa (Koawin est  ): 7.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  3.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000271 
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  0.000254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0282 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.000435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  550.8
      Log Koc:  2.741 

 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 = 2.278 (BCF = 189.5)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      66.25  hours   (2.76 days)
    Half-Life from Model Lake :      852.3  hours   (35.51 days)

 Removal In Wastewater Treatment:
    Total removal:              25.01  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    24.15  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0134          0.275        1000       
   Water     16.5            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.87            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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