ChemSpider 2D Image | 2-(benzo[d]thiazol-2-yl)-N-hydroxyacetimidamide | C9H9N3OS

2-(benzo[d]thiazol-2-yl)-N-hydroxyacetimidamide

  • Molecular FormulaC9H9N3OS
  • Average mass207.252 Da
  • Monoisotopic mass207.046631 Da
  • ChemSpider ID2086189

More details:

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

(1Z)-2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
2-(1,3-Benzothiazol-2-yl)-N'-hydroxyethanimidamid [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-yl)-N'-hydroxyethanimidamide [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-yl)-N'-hydroxyéthanimidamide [French] [ACD/IUPAC Name]
2-(benzo[d]thiazol-2-yl)-N-hydroxyacetimidamide
2-Benzothiazoleethanimidamide, N'-hydroxy- [ACD/Index Name]
676120-26-6 [RN]
(Z)-2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
(Z)-2-(1,3-benzothiazol-2-yl)-N'-hydroxyethenimidamide
1772588-90-5 [RN]
More...

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

Maybridge3_001717 [DBID]
ZINC04323992 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 425.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 211.1±29.3 °C
    Index of Refraction: 1.736
    Molar Refractivity: 55.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.84
    ACD/KOC (pH 5.5): 151.31
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.95
    ACD/KOC (pH 7.4): 153.34
    Polar Surface Area: 100 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 65.7±7.0 dyne/cm
    Molar Volume: 138.4±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    Subcooled liquid VP: 4.12E-007 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):  4405
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3773.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -12.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7035
   Biowin2 (Non-Linear Model)     :   0.6554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0727
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3326
 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):  5.49E-005 Pa (4.12E-007 mm Hg)
  Log Koa (Koawin est  ): 13.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0546 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5428 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.29E+004
      Log Koc:  4.111 

 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 = 0.165 (BCF = 1.464)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+011  hours   (1.036E+010 days)
    Half-Life from Model Lake : 2.712E+012  hours   (1.13E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.43e-007       6.49         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement