ChemSpider 2D Image | MFCD00401664 | C16H13N3OS2

MFCD00401664

  • Molecular FormulaC16H13N3OS2
  • Average mass327.424 Da
  • Monoisotopic mass327.049988 Da
  • ChemSpider ID4492015

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(1,3-Benzothiazol-2-ylsulfanyl)-N'-[(E)-phenylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N'-[(E)-phenylmethylene]acetohydrazide [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N'-[(E)-phénylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-benzothiazolylthio)-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
MFCD00401664
(2-Benzothiazolylthio)acetic acid (phenylmethylene)hydrazide
(Benzothiazol-2-ylsulfanyl)-acetic acid benzylidene-hydrazide
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-phenylmethylidene]acetohydrazide
2-(1,3-benzothiazol-2-ylthio)-N'-benzylideneacetohydrazide
More...

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

BAS 00536114 [DBID]
BRN 1145278 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.696
    Molar Refractivity: 94.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 325.69
    ACD/KOC (pH 5.5): 2189.12
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.68
    ACD/KOC (pH 7.4): 2189.04
    Polar Surface Area: 108 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 245.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.79E-009 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):  13.56
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.879E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -13.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7198
   Biowin2 (Non-Linear Model)     :   0.5395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1483
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2545
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 17.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  3.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6591 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.63E+005
      Log Koc:  5.560 

 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 = 1.820 (BCF = 66.12)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.959E+012  hours   (1.233E+011 days)
    Half-Life from Model Lake : 3.228E+013  hours   (1.345E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       9.53e-007       4.1          1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement