ChemSpider 2D Image | (2E)-2-(Isopropylidenehydrazono)-3-methyl-2,3-dihydro-1,3-benzothiazole | C11H13N3S

(2E)-2-(Isopropylidenehydrazono)-3-methyl-2,3-dihydro-1,3-benzothiazole

  • Molecular FormulaC11H13N3S
  • Average mass219.306 Da
  • Monoisotopic mass219.083023 Da
  • ChemSpider ID5020438

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Isopropylidenehydrazono)-3-methyl-2,3-dihydro-1,3-benzothiazole [ACD/IUPAC Name]
(2E)-2-(Isopropylidènehydrazono)-3-méthyl-2,3-dihydro-1,3-benzothiazole [French] [ACD/IUPAC Name]
(2E)-2-(Isopropylidenhydrazono)-3-methyl-2,3-dihydro-1,3-benzothiazol [German] [ACD/IUPAC Name]
2(3H)-Benzothiazolone, 3-methyl-, 2-(1-methylethylidene)hydrazone, (2E)- [ACD/Index Name]
2(3H)-Benzothiazolone, 3-methyl-, (1-methylethylidene)hydrazone
3-methyl-2-benzothiazolinone acetone azine
53338-83-3 [RN]
MBTAA

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

ZINC05603524 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 352.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.1±23.2 °C
Index of Refraction: 1.627
Molar Refractivity: 65.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 52.96
ACD/KOC (pH 5.5): 464.42
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.49
ACD/KOC (pH 7.4): 1100.48
Polar Surface Area: 53 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 184.8±7.0 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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000594 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):  3.271
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -5.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6431
   Biowin2 (Non-Linear Model)     :   0.4737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0938
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2156
 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):  0.0792 Pa (0.000594 mm Hg)
  Log Koa (Koawin est  ): 10.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-005 
       Octanol/air (Koa) model:  0.00263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6071 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2610
      Log Koc:  3.417 

 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 = 2.930 (BCF = 850.7)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7412  hours   (308.8 days)
    Half-Life from Model Lake : 8.098E+004  hours   (3374 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.0903          2.8          1000       
   Water     13.5            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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