ChemSpider 2D Image | MFCD01863542 | C9H11BrO3

MFCD01863542

  • Molecular FormulaC9H11BrO3
  • Average mass247.086 Da
  • Monoisotopic mass245.989151 Da
  • ChemSpider ID9293500

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,5aR,6aR,6bS)-4-Brom-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[e][1,3]benzodioxol [German] [ACD/IUPAC Name]
(3aS,5aR,6aR,6bS)-4-Bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[e][1,3]benzodioxole [ACD/IUPAC Name]
(3aS,5aR,6aR,6bS)-4-Bromo-2,2-diméthyl-3a,5a,6a,6b-tétrahydrooxiréno[e][1,3]benzodioxole [French] [ACD/IUPAC Name]
(3aS,5aR,6aR,6bS)-4-Bromo-3a,5a,6a,6b-tetrahydro-2,2-dimethyloxireno[e]-1,3-benzodioxole
[3aS-(3aa,5ab,6ab,6ba)]-4-Bromo-3a,5a,6a,6b-tetrahydro-2,2-dimethyloxireno[e]-1,3-benzodioxole
130669-74-8 [RN]
MFCD01863542
Oxireno[e]-1,3-benzodioxole, 4-bromo-3a,5a,6a,6b-tetrahydro-2,2-dimethyl-, (3aS,5aR,6aR,6bS)- [ACD/Index Name]
(1R,4S,5S,6R)-3-bromo-4,5-O-isopropylidene-7-oxabicyclo[4.1.0]hept-2-ene-4,5-diol
(3AS)-4-BROMO-3A 5A 6A 6B-TETRAHYDRO-2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

490857_ALDRICH [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 293.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 117.7±25.8 °C
Index of Refraction: 1.550
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.26
ACD/KOC (pH 5.5): 233.19
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.26
ACD/KOC (pH 7.4): 233.19
Polar Surface Area: 31 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 156.6±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0063  (Modified Grain method)
    Subcooled liquid VP: 0.0157 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):  1928
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5796.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2026
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0143
 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):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 7.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  1.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.000807 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9693 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.035125 E-17 cm3/molecule-sec
      Half-Life =     1.107 Days (at 7E11 mol/cm3)
      Half-Life =     26.571 Hrs
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.567E+001  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  6.017E+000  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       3.125  days     [cis-isomer]
  Ka Half-Life at pH 7:      13.332  days     [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.296 (BCF = 1.978)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.934E+004  hours   (3306 days)
    Half-Life from Model Lake : 8.657E+005  hours   (3.607E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.1             4.7          1000       
   Water     39.1            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 923 hr

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