InChI=1/C13H13NOS/c1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h3-7H,14H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	535008
Empirical Formula:	C₁₃H₁₃NOS
Molecular Weight:	231.3134
Nominal Mass:	231 Da
Average Mass:	231.3134 Da
Monoisotopic Mass:	231.071784 Da

Systematic Name:

(2-amino-4,5-dimethylthiophen-3-yl)(phenyl)methanone

SMILES:

O=C(c1c(c(sc1N)C)C)c2ccccc2 Copy

InChI:

InChI=1/C13H13NOS/c1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h3-7H,14H2,1-2H3 Copy

InChIKey:

JTKCGRTZGKUQJP-UHFFFAOYAU

Std. InChI:

InChI=1S/C13H13NOS/c1-8-9(2)16-13(14)11(8)12(15)10-6-4-3-5-7-10/h3-7H,14H2,1-2H3 Copy

Std. InChIKey:

JTKCGRTZGKUQJP-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.10	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.1	ACD/LogD (pH 7.4):	3.1
ACD/BCF (pH 5.5):	132.76	ACD/BCF (pH 7.4):	132.76
ACD/KOC (pH 5.5):	1151.6	ACD/KOC (pH 7.4):	1151.6
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	48.55 Å²
Index of Refraction:	1.63	Molar Refractivity:	68.31 cm³
Molar Volume:	191.8 cm³	Polarizability:	27.08 10^-24cm³
Surface Tension:	50.3 dyne/cm	Density:	1.205 g/cm³
Flash Point:	196.4 °C	Enthalpy of Vaporization:	65.21 kJ/mol
Boiling Point:	401.2 °C at 760 mmHg	Vapour Pressure:	1.21E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-006  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  61.73
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -7.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.5787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1080
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8361
 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):  0.00412 Pa (3.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  0.0182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0256 
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  0.593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  441.2
      Log Koc:  2.645 

 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 = 0.882 (BCF = 7.613)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+006  hours   (8.172E+004 days)
    Half-Life from Model Lake :  2.14E+007  hours   (8.915E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.00334         1.28         1000       
   Water     12.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.398           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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