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ChemSpider 2D Image | sec-Butyl 3-(phenylsulfanyl)-1H-indole-2-carboxylate | C19H19NO2S

sec-Butyl 3-(phenylsulfanyl)-1H-indole-2-carboxylate

  • Molecular FormulaC19H19NO2S
  • Average mass325.425 Da
  • Monoisotopic mass325.113647 Da
  • ChemSpider ID9682916

More details:

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

1H-Indole-2-carboxylic acid, 3-(phenylthio)-, 1-methylpropyl ester [ACD/Index Name]
3-(Phénylsulfanyl)-1H-indole-2-carboxylate de sec-butyle [French] [ACD/IUPAC Name]
butan-2-yl 3-(phenylsulfanyl)-1H-indole-2-carboxylate
sec-Butyl 3-(phenylsulfanyl)-1H-indole-2-carboxylate [ACD/IUPAC Name]
sec-Butyl-3-(phenylsulfanyl)-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373225/
sec-butyl 3-(phenylthio)-1H-indole-2-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±24.6 °C
Index of Refraction: 1.651
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14685.16
ACD/KOC (pH 5.5): 33437.94
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14685.16
ACD/KOC (pH 7.4): 33437.94
Polar Surface Area: 67 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 262.6±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.1472
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -8.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8949
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1613
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0682
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  30 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8226 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+005
      Log Koc:  5.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.958E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.122  years  
  Kb Half-Life at pH 7:      11.217  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.602 (BCF = 4001)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+007  hours   (5.657E+005 days)
    Half-Life from Model Lake : 1.481E+008  hours   (6.171E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00203         1.24         1000       
   Water     5.09            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  38.5            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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