ChemSpider 2D Image | 6-Ethyl-2-hydrazinylbenzothiazole | C9H11N3S

6-Ethyl-2-hydrazinylbenzothiazole

  • Molecular FormulaC9H11N3S
  • Average mass193.269 Da
  • Monoisotopic mass193.067368 Da
  • ChemSpider ID1544692

More details:

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

6-Ethyl-2-hydrazino-1,3-benzothiazol [German] [ACD/IUPAC Name]
6-Ethyl-2-hydrazino-1,3-benzothiazole [ACD/IUPAC Name]
6-Éthyl-2-hydrazino-1,3-benzothiazole [French] [ACD/IUPAC Name]
6-Ethyl-2-hydrazinylbenzothiazole
890091-90-4 [RN]
Benzothiazole, 6-ethyl-2-hydrazinyl- [ACD/Index Name]
(6-ethyl-1,3-benzothiazol-2-yl)hydrazine
(6-Ethyl-benzothiazol-2-yl)-hydrazine
6-ethyl-2-hydrazinyl-1,3-benzothiazole
6-ethyl-2-hydrazinylbenzo[d]thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02455654 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 348.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.5±25.9 °C
    Index of Refraction: 1.738
    Molar Refractivity: 58.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 26.96
    ACD/KOC (pH 5.5): 357.82
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.70
    ACD/KOC (pH 7.4): 394.11
    Polar Surface Area: 79 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 145.7±3.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000182 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):  208.6
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0055e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -10.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7102
   Biowin2 (Non-Linear Model)     :   0.6988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2664
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3484
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 13.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  4.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0181 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9756
      Log Koc:  3.989 

 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 = 1.424 (BCF = 26.55)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+009  hours   (4.192E+007 days)
    Half-Life from Model Lake : 1.098E+010  hours   (4.573E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       6.42e-006       3.47         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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