InChI=1/C8H6BrClO3S/c9-6-3-5-1-2-13-8(5)7(4-6)14(10,11)12/h3-4H,1-2H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2073690
Empirical Formula:	C₈H₆BrClO₃S
Molecular Weight:	297.5534
Nominal Mass:	296 Da
Average Mass:	297.5534 Da
Monoisotopic Mass:	295.890947 Da

Systematic Name:

5-bromo-2,3-dihydro-1-benzofuran-7-sulfonyl chloride

SMILES:

ClS(=O)(=O)c2cc(Br)cc1c2OCC1 Copy

InChI:

InChI=1/C8H6BrClO3S/c9-6-3-5-1-2-13-8(5)7(4-6)14(10,11)12/h3-4H,1-2H2 Copy

InChIKey:

WDCSWTWTTAMPFJ-UHFFFAOYAY

Std. InChI:

InChI=1S/C8H6BrClO3S/c9-6-3-5-1-2-13-8(5)7(4-6)14(10,11)12/h3-4H,1-2H2 Copy

Std. InChIKey:

WDCSWTWTTAMPFJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.31	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.31	ACD/LogD (pH 7.4):	3.31
ACD/BCF (pH 5.5):	192.91	ACD/BCF (pH 7.4):	192.91
ACD/KOC (pH 5.5):	1504.73	ACD/KOC (pH 7.4):	1504.73
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	51.75 Å²
Index of Refraction:	1.62	Molar Refractivity:	57.07 cm³
Molar Volume:	162.4 cm³	Polarizability:	22.62 10^-24cm³
Surface Tension:	54.2 dyne/cm	Density:	1.832 g/cm³
Flash Point:	197.4 °C	Enthalpy of Vaporization:	62.85 kJ/mol
Boiling Point:	402.7 °C at 760 mmHg	Vapour Pressure:	2.5E-06 mmHg at 25°C

                    
 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):  361.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-006  (Modified Grain method)
    Subcooled liquid VP: 7E-005 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):  51.14
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.785E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2124
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0230
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5508
 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):  0.00933 Pa (7E-005 mm Hg)
  Log Koa (Koawin est  ): 7.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  3.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.00024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.7356 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 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): 0.0183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.54
      Log Koc:  1.729 

 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 = 1.459 (BCF = 28.78)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      803.3  hours   (33.47 days)
    Half-Life from Model Lake :       8908  hours   (371.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.38  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0593          1.21         1000       
   Water     20.7            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.306           8.1e+003     0          
     Persistence Time: 983 hr

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