InChI=1/C11H11BrO4/c1-6-4-13-11(16-6)7-2-9-10(3-8(7)12)15-5-14-9/h2-3,6,11H,4-5H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	202664
Empirical Formula:	C₁₁H₁₁BrO₄
Molecular Weight:	287.1066
Nominal Mass:	286 Da
Average Mass:	287.1066 Da
Monoisotopic Mass:	285.984064 Da

Systematic Name:

5-bromo-6-(4-methyl-1,3-dioxolan-2-yl)-1,3-benzodioxole

SMILES:

Brc2cc1OCOc1cc2C3OC(CO3)C Copy

InChI:

InChI=1/C11H11BrO4/c1-6-4-13-11(16-6)7-2-9-10(3-8(7)12)15-5-14-9/h2-3,6,11H,4-5H2,1H3 Copy

InChIKey:

XGVCOYWUQZGOLG-UHFFFAOYAH

Std. InChI:

InChI=1S/C11H11BrO4/c1-6-4-13-11(16-6)7-2-9-10(3-8(7)12)15-5-14-9/h2-3,6,11H,4-5H2,1H3 Copy

Std. InChIKey:

XGVCOYWUQZGOLG-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.89	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	36.92 Å²
Index of Refraction:	1.572	Molar Refractivity:	60.04 cm³
Molar Volume:	182.3 cm³	Polarizability:	23.8 10^-24cm³
Surface Tension:	51.2 dyne/cm	Density:	1.574 g/cm³
Flash Point:	132.6 °C	Enthalpy of Vaporization:	54.7 kJ/mol
Boiling Point:	327.4 °C at 760 mmHg	Vapour Pressure:	0.000388 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000536 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):  1184
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2196.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.394E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -7.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4101
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2804
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1956
 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):  0.0715 Pa (0.000536 mm Hg)
  Log Koa (Koawin est  ): 8.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-005 
       Octanol/air (Koa) model:  0.000128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7001 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00243 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.278 (BCF = 1.897)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+006  hours   (4.754E+004 days)
    Half-Life from Model Lake : 1.245E+007  hours   (5.186E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  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       0.0105          12.4         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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