ChemSpider 2D Image | Ethyl [3-(2-thienylcarbonyl)-1H-indol-1-yl]acetate | C17H15NO3S

Ethyl [3-(2-thienylcarbonyl)-1H-indol-1-yl]acetate

  • Molecular FormulaC17H15NO3S
  • Average mass313.371 Da
  • Monoisotopic mass313.077271 Da
  • ChemSpider ID835350

More details:

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

[3-(2-Thiénylcarbonyl)-1H-indol-1-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
[3-(Thiophene-2-carbonyl)-indol-1-yl]-acetic acid ethyl ester
1H-Indole-1-acetic acid, 3-(2-thienylcarbonyl)-, ethyl ester [ACD/Index Name]
Ethyl [3-(2-thienylcarbonyl)-1H-indol-1-yl]acetate [ACD/IUPAC Name]
Ethyl-[3-(2-thienylcarbonyl)-1H-indol-1-yl]acetat [German] [ACD/IUPAC Name]
ethyl [3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetate
ETHYL 2-[3-(THIOPHENE-2-CARBONYL)-1H-INDOL-1-YL]ACETATE
ETHYL 2-[3-(THIOPHENE-2-CARBONYL)INDOL-1-YL]ACETATE

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

BAS 07323592 [DBID]
ChemDiv2_005243 [DBID]
MLS000064253 [DBID]
SMR000076290 [DBID]
ZINC00573734 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.7±24.6 °C
Index of Refraction: 1.633
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 338.03
ACD/KOC (pH 5.5): 2248.17
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 338.03
ACD/KOC (pH 7.4): 2248.17
Polar Surface Area: 77 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 246.2±7.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  8.499
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.986E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7794
   Biowin2 (Non-Linear Model)     :   0.8989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4063
   Biowin6 (MITI Non-Linear Model):   0.1975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1750
 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):  8.81E-005 Pa (6.61E-007 mm Hg)
  Log Koa (Koawin est  ): 12.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.551 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0237 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5723
      Log Koc:  3.758 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.238 (BCF = 17.31)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.858E+007  hours   (3.691E+006 days)
    Half-Life from Model Lake : 9.664E+008  hours   (4.027E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000229        1.7          1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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