ChemSpider 2D Image | 5-mercapto-1,3-dihydro-2H-indol-2-one | C8H7NOS

5-mercapto-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC8H7NOS
  • Average mass165.212 Da
  • Monoisotopic mass165.024841 Da
  • ChemSpider ID10156406

More details:






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

2H-Indol-2-one, 1,3-dihydro-5-mercapto- [ACD/Index Name]
5-mercapto-1,3-dihydro-2H-indol-2-one
5-Sulfanyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
5-Sulfanyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
5-Sulfanyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
5-mercaptoindolin-2-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 383.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.8±27.9 °C
Index of Refraction: 1.657
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.88
ACD/KOC (pH 5.5): 178.51
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 6.70
ACD/KOC (pH 7.4): 121.02
Polar Surface Area: 68 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 123.7±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0001 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):  1.77e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28491 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -7.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8790
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7799  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8148  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.2620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0724
 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):  0.0133 Pa (0.0001 mm Hg)
  Log Koa (Koawin est  ): 7.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  1.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00806 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.00103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.4083 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   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): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.9
      Log Koc:  2.265 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.55E+005  hours   (1.479E+004 days)
    Half-Life from Model Lake : 3.873E+006  hours   (1.614E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0364          1.06         1000       
   Water     38.9            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 508 hr




                    

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