InChI=1/C15H13NOS/c1-2-16-10-12(11-6-3-4-7-13(11)16)15(17)14-8-5-9-18-14/h3-10H,2H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	1042908
Empirical Formula:	C₁₅H₁₃NOS
Molecular Weight:	255.3348
Nominal Mass:	255 Da
Average Mass:	255.3348 Da
Monoisotopic Mass:	255.071784 Da

Systematic Name:

(1-ethylindol-3-yl)-(2-thienyl)methanone

SMILES:

O=C(c1cn(c2ccccc12)CC)c3sccc3 Copy

InChI:

InChI=1/C15H13NOS/c1-2-16-10-12(11-6-3-4-7-13(11)16)15(17)14-8-5-9-18-14/h3-10H,2H2,1H3 Copy

InChIKey:

COFVRVDZUOIADU-UHFFFAOYAE

Std. InChI:

InChI=1S/C15H13NOS/c1-2-16-10-12(11-6-3-4-7-13(11)16)15(17)14-8-5-9-18-14/h3-10H,2H2,1H3 Copy

Std. InChIKey:

COFVRVDZUOIADU-UHFFFAOYSA-N

Patents

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Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.71	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.71	ACD/LogD (pH 7.4):	3.71
ACD/BCF (pH 5.5):	389.4	ACD/BCF (pH 7.4):	389.4
ACD/KOC (pH 5.5):	2487.75	ACD/KOC (pH 7.4):	2487.75
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	50.24 Å²
Index of Refraction:	1.647	Molar Refractivity:	76.46 cm³
Molar Volume:	210.2 cm³	Polarizability:	30.31 10^-24cm³
Surface Tension:	47.1 dyne/cm	Density:	1.21 g/cm³
Flash Point:	215.7 °C	Enthalpy of Vaporization:	68.89 kJ/mol
Boiling Point:	433.1 °C at 760 mmHg	Vapour Pressure:	1.06E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-005 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):  7.424
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -6.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6328
   Biowin2 (Non-Linear Model)     :   0.2554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3728
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1738 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+004
      Log Koc:  4.060 

 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 = 1.592 (BCF = 39.08)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.905E+005  hours   (7939 days)
    Half-Life from Model Lake : 2.079E+006  hours   (8.662E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.025           1.71         1000       
   Water     12.9            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

SimBioSys LASSO