ChemSpider 2D Image | 6-bromochroman | C9H9BrO

6-bromochroman

  • Molecular FormulaC9H9BrO
  • Average mass213.071 Da
  • Monoisotopic mass211.983673 Da
  • ChemSpider ID9032105

More details:

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

2H-1-Benzopyran, 6-bromo-3,4-dihydro- [ACD/Index Name]
3875-78-3 [RN]
6-Brom-3,4-dihydro-2H-chromen
6-Bromchroman [German] [ACD/IUPAC Name]
6-Bromo-3,4-dihydro-2H-1-benzopyran
6-Bromo-3,4-dihydro-2H-chromene
6-bromochroman
6-BROMO-CHROMAN
6-Bromochromane [ACD/IUPAC Name]
6-Bromochromane [French] [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 274.3±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 108.6±25.4 °C
    Index of Refraction: 1.580
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.86
    ACD/KOC (pH 5.5): 2122.19
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.86
    ACD/KOC (pH 7.4): 2122.19
    Polar Surface Area: 9 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 143.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0139  (Modified Grain method)
    Subcooled liquid VP: 0.0271 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):  152.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1788.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -1.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2526
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3573
 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):  3.61 Pa (0.0271 mm Hg)
  Log Koa (Koawin est  ): 4.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-007 
       Octanol/air (Koa) model:  4.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-005 
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  3.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1865 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.800900 E-17 cm3/molecule-sec
      Half-Life =     0.198 Days (at 7E11 mol/cm3)
      Half-Life =      4.741 Hrs
   Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.23
      Log Koc:  1.992 

 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 = 1.455 (BCF = 28.5)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.000836 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.512  hours
    Half-Life from Model Lake :      149.8  hours   (6.242 days)

 Removal In Wastewater Treatment:
    Total removal:              29.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.54  percent
    Total to Air:               25.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.278           1.25         1000       
   Water     21              900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 446 hr

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