Found 1 result

Search term: HQIPMBGUDSOVEA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Coumarin-6-sulfonyl chloride | C9H5ClO4S

Coumarin-6-sulfonyl chloride

  • Molecular FormulaC9H5ClO4S
  • Average mass244.652 Da
  • Monoisotopic mass243.959702 Da
  • ChemSpider ID2017518

More details:

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

10543-42-7 [RN]
2H-1-Benzopyran-6-sulfonyl chloride, 2-oxo- [ACD/Index Name]
2-Oxo-2H-chromen-6-sulfonylchlorid [German] [ACD/IUPAC Name]
2-Oxo-2H-chromene-6-sulfonyl chloride [ACD/IUPAC Name]
Chlorure de 2-oxo-2H-chromène-6-sulfonyle [French] [ACD/IUPAC Name]
Coumarin-6-sulfonyl chloride
[10543-42-7] [RN]
2-Dibenzofuransulfonyl chloride [ACD/Index Name]
2-oxo-1-phenylpyrrolidine-3-carbonitrile
2-oxo-2{H}-chromene-6-sulfonyl chloride
More...

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

66408_FLUKA [DBID]
MFCD01941320 [DBID]
ZERO/008202 [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: 431.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.8±27.3 °C
Index of Refraction: 1.620
Molar Refractivity: 54.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 123.38
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 123.38
Polar Surface Area: 69 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 153.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-007  (Modified Grain method)
    Subcooled liquid VP: 9.44E-006 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):  200.3
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8053
   Biowin2 (Non-Linear Model)     :   0.9738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3651
   Biowin6 (MITI Non-Linear Model):   0.1580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5746
 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):  0.00126 Pa (9.44E-006 mm Hg)
  Log Koa (Koawin est  ): 8.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.000153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0793 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.0121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6842 E-12 cm3/molecule-sec
      Half-Life =     0.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.985 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.3
      Log Koc:  2.118 

 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 = 1.195 (BCF = 15.67)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.104E+004  hours   (3377 days)
    Half-Life from Model Lake : 8.842E+005  hours   (3.684E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.172           8.21         1000       
   Water     20.8            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.136           3.24e+003    0          
     Persistence Time: 653 hr

Click to predict properties on the Chemicalize site


Advertisement