ChemSpider 2D Image | MFCD00497624 | C14H11N3O2S2

MFCD00497624

  • Molecular FormulaC14H11N3O2S2
  • Average mass317.386 Da
  • Monoisotopic mass317.029266 Da
  • ChemSpider ID5579031

  • 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)-2-furylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N'-[(E)-2-furylmethylene]acetohydrazide [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylsulfanyl)-N'-[(E)-2-furylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(1,3-benzothiazol-2-ylthio)-N'-[(E)-2-furylmethylidene]acetohydrazide
303107-49-5 [RN]
Acetic acid, 2-(2-benzothiazolylthio)-, 2-[(1E)-2-furanylmethylene]hydrazide [ACD/Index Name]
MFCD00497624
(Benzothiazol-2-ylsulfanyl)-acetic acid furan-2-ylmethylene-hydrazide
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-furan-2-ylmethylidene]acetohydrazide
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04482656 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.67
ACD/KOC (pH 5.5): 1081.90
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.66
ACD/KOC (pH 7.4): 1081.83
Polar Surface Area: 121 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 219.4±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-008 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):  53.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.165E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -13.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5964
   Biowin2 (Non-Linear Model)     :   0.1827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1349
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2271
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  7.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.1180 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.968E+005
      Log Koc:  5.294 

 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 = 1.335 (BCF = 21.63)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+012  hours   (1.217E+011 days)
    Half-Life from Model Lake : 3.187E+013  hours   (1.328E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       3e-007          1.67         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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