ChemSpider 2D Image | 5-(Methylsulfonyl)indoline | C9H11NO2S

5-(Methylsulfonyl)indoline

  • Molecular FormulaC9H11NO2S
  • Average mass197.254 Da
  • Monoisotopic mass197.051056 Da
  • ChemSpider ID2017813

More details:

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

1H-Indole, 2,3-dihydro-5-(methylsulfonyl)- [ACD/Index Name]
387350-92-7 [RN]
5-(Methylsulfonyl)indolin [German] [ACD/IUPAC Name]
5-(Methylsulfonyl)indoline [ACD/IUPAC Name]
5-(Methylsulfonyl)-indoline
5-(Méthylsulfonyl)indoline [French] [ACD/IUPAC Name]
[387350-92-7] [RN]
13338-49-3 [RN]
2,3-Dihydro-5-(methylsulfonyl)-(1H)-indole
2,3-Dihydro-5-(methylsulphonyl)-(1H)-indole
More...

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

MFCD01319203 [DBID]
Peakdale1_000973 [DBID]
ZINC00154298 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 207.1±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 51.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.84
ACD/KOC (pH 5.5): 73.47
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.84
ACD/KOC (pH 7.4): 73.48
Polar Surface Area: 55 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 156.3±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000309 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):  6.921e+005
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.341e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -6.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.7888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2170
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  0.0412 Pa (0.000309 mm Hg)
  Log Koa (Koawin est  ): 6.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-005 
       Octanol/air (Koa) model:  8.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00262 
       Mackay model           :  0.00579 
       Octanol/air (Koa) model:  6.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.5938 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.013 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.5
      Log Koc:  2.392 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+005  hours   (7514 days)
    Half-Life from Model Lake : 1.967E+006  hours   (8.197E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0583          0.934        1000       
   Water     42.5            360          1000       
   Soil      57.3            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 447 hr

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