InChI=1/C11H15NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h2-6,12H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	276204
Empirical Formula:	C₁₁H₁₅NO₂S
Molecular Weight:	225.3073
Nominal Mass:	225 Da
Average Mass:	225.3073 Da
Monoisotopic Mass:	225.082349 Da

Systematic Name:

ethyl 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

SMILES:

O=C(OCC)c1sc2c(c1N)CCCC2 Copy

InChI:

InChI=1/C11H15NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h2-6,12H2,1H3 Copy

InChIKey:

LHYNHUFLJHBTSU-UHFFFAOYAH

Std. InChI:

InChI=1S/C11H15NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h2-6,12H2,1H3 Copy

Std. InChIKey:

LHYNHUFLJHBTSU-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.86	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	57.78 Å²
Index of Refraction:	1.595	Molar Refractivity:	62.06 cm³
Molar Volume:	182.4 cm³	Polarizability:	24.6 10^-24cm³
Surface Tension:	50.8 dyne/cm	Density:	1.235 g/cm³
Flash Point:	208.8 °C	Enthalpy of Vaporization:	67.57 kJ/mol
Boiling Point:	421.6 °C at 760 mmHg	Vapour Pressure:	2.57E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000143 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):  61.22
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  915.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.022E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -6.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6901
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2058
   Biowin6 (MITI Non-Linear Model):   0.1105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1929
 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):  0.0191 Pa (0.000143 mm Hg)
  Log Koa (Koawin est  ): 9.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000157 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00565 
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.0817 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4679 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.8
      Log Koc:  2.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.754 (BCF = 56.74)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+005  hours   (4375 days)
    Half-Life from Model Lake : 1.146E+006  hours   (4.773E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0565          14.7         1000       
   Water     12.9            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.452           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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