ChemSpider 2D Image | 2-Morpholinothiobenzothiazole | C11H12N2OS2

2-Morpholinothiobenzothiazole

  • Molecular FormulaC11H12N2OS2
  • Average mass252.356 Da
  • Monoisotopic mass252.039108 Da
  • ChemSpider ID7337

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(2-Benzothiazolylthio)morpholine
(2-Morpholinothio)benzothiazole
102-77-2 [RN]
2-(4-Morpholinothio)benzothiazole
2-(4-Morpholinylsulfanyl)-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-(4-Morpholinylsulfanyl)-1,3-benzothiazole [ACD/IUPAC Name]
2-(4-Morpholinylsulfanyl)-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-(4-Morpholinylthio)-1,3-benzothiazole
2-(Morpholin-4-ylsulfanyl)-1,3-benzothiazole
2-(MORPHOLINOTHIO)-BENZOTHIAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022870 [DBID]
VCD7623F3K [DBID]
AI3-27134 [DBID]
AIDS125357 [DBID]
AIDS-125357 [DBID]
BRN 0191684 [DBID]
CCRIS 4693 [DBID]
CCRIS 4911 [DBID]
HSDB 2867 [DBID]
MLS000055410 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 413.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.6±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 70.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.43
ACD/KOC (pH 5.5): 382.10
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.43
ACD/KOC (pH 7.4): 382.12
Polar Surface Area: 79 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 180.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-006  (Modified Grain method)
    MP  (exp database):  85 deg C
    VP  (exp database):  3.34E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.31E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3061
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.521E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -9.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2800
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0746
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.48 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9482 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2088
      Log Koc:  3.320 

 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 = 0.089 (BCF = 1.227)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+008  hours   (7.124E+006 days)
    Half-Life from Model Lake : 1.865E+009  hours   (7.771E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.08e-005       2.14         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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