ChemSpider 2D Image | 5-Bromo-4-methoxy-7-methylindane | C11H13BrO

5-Bromo-4-methoxy-7-methylindane

  • Molecular FormulaC11H13BrO
  • Average mass241.124 Da
  • Monoisotopic mass240.014969 Da
  • ChemSpider ID2055391

More details:

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

175136-09-1 [RN]
1H-Indene, 5-bromo-2,3-dihydro-4-methoxy-7-methyl- [ACD/Index Name]
5-Brom-4-methoxy-7-methylindan [German] [ACD/IUPAC Name]
5-Bromo-2,3-dihydro-4-methoxy-7-methyl-1H-indene
5-Bromo-4-methoxy-7-methylindane [ACD/IUPAC Name]
5-Bromo-4-méthoxy-7-méthylindane [French] [ACD/IUPAC Name]
5-Bromo-7-methyl-2,3-dihydro-1H-inden-4-yl methyl ether
[175136-09-1] [RN]
1H-INDENE,5-BROMO-2,3-DIHYDRO-4-METHOXY-7-METHYL-
5-Bromo-4-methoxy-7-methyl-2,3-dihydro-1H-indene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00173680 [DBID]
Maybridge1_002207 [DBID]
ZINC00157698 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 311.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 130.2±13.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 57.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 865.20
    ACD/KOC (pH 5.5): 4405.44
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 865.20
    ACD/KOC (pH 7.4): 4405.44
    Polar Surface Area: 9 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 175.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    Subcooled liquid VP: 0.00799 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):  24.56
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  461.04 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 :   2.05E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.449E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2392
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1592
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 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):  1.07 Pa (0.00799 mm Hg)
  Log Koa (Koawin est  ): 4.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  8.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4139 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.079250 E-17 cm3/molecule-sec
      Half-Life =     0.103 Days (at 7E11 mol/cm3)
      Half-Life =      2.482 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.7
      Log Koc:  2.498 

 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 = 2.034 (BCF = 108.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00205 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.028  hours
    Half-Life from Model Lake :      152.3  hours   (6.347 days)

 Removal In Wastewater Treatment:
    Total removal:              51.16  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    11.21  percent
    Total to Air:               39.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           1            1000       
   Water     13.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 620 hr

    Click to predict properties on the Chemicalize site


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