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ChemSpider 2D Image | Isopropyl 3-(phenylsulfanyl)-1H-indole-2-carboxylate | C18H17NO2S

Isopropyl 3-(phenylsulfanyl)-1H-indole-2-carboxylate

  • Molecular FormulaC18H17NO2S
  • Average mass311.398 Da
  • Monoisotopic mass311.097992 Da
  • ChemSpider ID9805727

More details:

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

1H-Indole-2-carboxylic acid, 3-(phenylthio)-, 1-methylethyl ester [ACD/Index Name]
3-(Phénylsulfanyl)-1H-indole-2-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 3-(phenylsulfanyl)-1H-indole-2-carboxylate [ACD/IUPAC Name]
Isopropyl-3-(phenylsulfanyl)-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
propan-2-yl 3-(phenylsulfanyl)-1H-indole-2-carboxylate
isopropyl 3-(phenylthio)-1H-indole-2-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.1±24.6 °C
Index of Refraction: 1.663
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10515.24
ACD/KOC (pH 5.5): 26327.36
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10515.24
ACD/KOC (pH 7.4): 26327.36
Polar Surface Area: 67 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 246.4±5.0 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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 4.31E-007 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):  0.4679
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -8.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9016
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0423
 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):  5.75E-005 Pa (4.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9599 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.466E+004
      Log Koc:  4.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.224 (BCF = 1675)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+007  hours   (7.346E+005 days)
    Half-Life from Model Lake : 1.923E+008  hours   (8.014E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.00115         1.25         1000       
   Water     7.73            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  21.9            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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