ChemSpider 2D Image | 2-Hydrazino-5-methoxy-1,3-benzothiazole | C8H9N3OS

2-Hydrazino-5-methoxy-1,3-benzothiazole

  • Molecular FormulaC8H9N3OS
  • Average mass195.242 Da
  • Monoisotopic mass195.046631 Da
  • ChemSpider ID5415433

More details:

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

2-Hydrazino-5-methoxy-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-Hydrazino-5-methoxy-1,3-benzothiazole [ACD/IUPAC Name]
2-Hydrazino-5-méthoxy-1,3-benzothiazole [French] [ACD/IUPAC Name]
80945-74-0 [RN]
Benzothiazole, 2-hydrazinyl-5-methoxy- [ACD/Index Name]
(5-methoxy-1,3-benzothiazol-2-yl)hydrazine
(Z)-2-hydrazono-5-methoxy-2,3-dihydrobenzo[d]thiazole
2(3H)-Benzothiazolone, 5-methoxy-, hydrazone (9CI)
2(3H)-BENZOTHIAZOLONE,5-METHOXY-,HYDRAZONE
2(3H)-Benzothiazolone,5-methoxy-,hydrazone(9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03866478 [DBID]
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [203165]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203165]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 364.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.4±25.7 °C
Index of Refraction: 1.750
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.44
ACD/KOC (pH 5.5): 129.21
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.94
ACD/KOC (pH 7.4): 139.26
Polar Surface Area: 88 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 136.9±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000177 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):  1340
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.518e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -11.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7865
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0214
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.0236 Pa (0.000177 mm Hg)
  Log Koa (Koawin est  ): 13.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00457 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2695 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2219
      Log Koc:  3.346 

 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 = 0.687 (BCF = 4.862)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+010  hours   (1.042E+009 days)
    Half-Life from Model Lake : 2.729E+011  hours   (1.137E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       3.4e-007        1.97         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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