InChI=1/C11H11NS/c12-8-10-6-7-13-11(10)9-4-2-1-3-5-9/h1-7H,8,12H2

Inherent Properties, Identifiers and References

ChemSpider ID:	3322155
Empirical Formula:	C₁₁H₁₁NS
Molecular Weight:	189.2767
Nominal Mass:	189 Da
Average Mass:	189.2767 Da
Monoisotopic Mass:	189.061219 Da

Systematic Name:

1-(2-phenylthiophen-3-yl)methanamine

SMILES:

s2c(c1ccccc1)c(cc2)CN Copy

InChI:

InChI=1/C11H11NS/c12-8-10-6-7-13-11(10)9-4-2-1-3-5-9/h1-7H,8,12H2 Copy

InChIKey:

UHJFBABZCMDIFD-UHFFFAOYAO

Std. InChI:

InChI=1S/C11H11NS/c12-8-10-6-7-13-11(10)9-4-2-1-3-5-9/h1-7H,8,12H2 Copy

Std. InChIKey:

UHJFBABZCMDIFD-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.41	ACD/LogD (pH 7.4):	0.52
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	4.92
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	31.48 Å²
Index of Refraction:	1.62	Molar Refractivity:	57.68 cm³
Molar Volume:	164.1 cm³	Polarizability:	22.86 10^-24cm³
Surface Tension:	46.8 dyne/cm	Density:	1.152 g/cm³
Flash Point:	155.9 °C	Enthalpy of Vaporization:	57.71 kJ/mol
Boiling Point:	334.2 °C at 760 mmHg	Vapour Pressure:	0.00013 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000346 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):  2736
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  512.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.507E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9394
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8273  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5562
 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):  0.0461 Pa (0.000346 mm Hg)
  Log Koa (Koawin est  ): 8.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-005 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  0.00835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9909 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8133
      Log Koc:  3.910 

 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 = 1.343 (BCF = 22.04)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+004  hours   (1316 days)
    Half-Life from Model Lake : 3.447E+005  hours   (1.436E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.238           5.14         1000       
   Water     22              360          1000       
   Soil      77.6            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 576 hr

SimBioSys LASSO

RSC Databases