InChI=1/C16H12N2OS2/c1-2-19-10-7-8-12-14(9-10)21-16(18-12)15-17-11-5-3-4-6-13(11)20-15/h3-9H,2H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3373941
Empirical Formula:	C₁₆H₁₂N₂OS₂
Molecular Weight:	312.4093
Nominal Mass:	312 Da
Average Mass:	312.4093 Da
Monoisotopic Mass:	312.039103 Da

Systematic Name:

6-ethoxy-2,2'-bi-1,3-benzothiazole

SMILES:

n1c4ccc(OCC)cc4sc1c2nc3ccccc3s2 Copy

InChI:

InChI=1/C16H12N2OS2/c1-2-19-10-7-8-12-14(9-10)21-16(18-12)15-17-11-5-3-4-6-13(11)20-15/h3-9H,2H2,1H3 Copy

InChIKey:

SARCPOGLQUMQFK-UHFFFAOYAB

Std. InChI:

InChI=1S/C16H12N2OS2/c1-2-19-10-7-8-12-14(9-10)21-16(18-12)15-17-11-5-3-4-6-13(11)20-15/h3-9H,2H2,1H3 Copy

Std. InChIKey:

SARCPOGLQUMQFK-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	5.86	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.86	ACD/LogD (pH 7.4):	5.86
ACD/BCF (pH 5.5):	16800.78	ACD/BCF (pH 7.4):	16801.15
ACD/KOC (pH 5.5):	36819.28	ACD/KOC (pH 7.4):	36820.09
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	91.49 Å²
Index of Refraction:	1.724	Molar Refractivity:	90.79 cm³
Molar Volume:	228.8 cm³	Polarizability:	35.99 10^-24cm³
Surface Tension:	60.9 dyne/cm	Density:	1.365 g/cm³
Flash Point:	252.3 °C	Enthalpy of Vaporization:	73.18 kJ/mol
Boiling Point:	493.5 °C at 760 mmHg	Vapour Pressure:	2.12E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-010  (Modified Grain method)
    Subcooled liquid VP: 6.91E-008 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):  0.08106
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.6944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0853
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2925
 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):  9.21E-006 Pa (6.91E-008 mm Hg)
  Log Koa (Koawin est  ): 15.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  1.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4203 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.974E+005
      Log Koc:  5.473 

 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 = 2.904 (BCF = 802.4)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.591E+009  hours   (2.746E+008 days)
    Half-Life from Model Lake : 7.191E+010  hours   (2.996E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       1.91e-005       6.05         1000       
   Water     9.47            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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