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Search term: MF = 'C_{9}H_{9}ClO_{2}S'
ChemSpider 2D Image | 5-Indanesulfonyl chloride | C9H9ClO2S

5-Indanesulfonyl chloride

  • Molecular FormulaC9H9ClO2S
  • Average mass216.685 Da
  • Monoisotopic mass216.001175 Da
  • ChemSpider ID2395012

More details:

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

1H-Indene-5-sulfonyl chloride, 2,3-dihydro- [ACD/Index Name]
2,3-dihydro-1H-indene-5-sulfonyl chloride
52205-85-3 [RN]
5-Indanesulfonyl chloride [ACD/IUPAC Name]
5-Indansulfonylchlorid [German] [ACD/IUPAC Name]
Chlorure de 5-indanesulfonyle [French] [ACD/IUPAC Name]
Indan-5-sulfonyl chloride
indane-5-sulfonyl chloride
Indane-5-sulfonylchloride
[52205-85-3] [RN]
More...

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

MFCD05237217 [DBID]
BAS 02711615 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

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

Density: 1.4±0.1 g/cm3
Boiling Point: 322.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 148.6±24.8 °C
Index of Refraction: 1.588
Molar Refractivity: 52.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.46
ACD/KOC (pH 5.5): 936.53
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.46
ACD/KOC (pH 7.4): 936.53
Polar Surface Area: 43 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 155.2±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000132  (Modified Grain method)
    Subcooled liquid VP: 0.000671 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):  19.74
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3790.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6444
   Biowin2 (Non-Linear Model)     :   0.4830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1453
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2555
 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):  0.0895 Pa (0.000671 mm Hg)
  Log Koa (Koawin est  ): 6.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-005 
       Octanol/air (Koa) model:  2.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  2.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.1248 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  542.9
      Log Koc:  2.735 

 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 = 2.239 (BCF = 173.2)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.614  hours
    Half-Life from Model Lake :      206.5  hours   (8.604 days)

 Removal In Wastewater Treatment:
    Total removal:              27.07  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.71  percent
    Total to Air:                5.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0573          0.868        1000       
   Water     12.7            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 981 hr

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