ChemSpider 2D Image | MFCD02843957 | C15H15N5OS

MFCD02843957

  • Molecular FormulaC15H15N5OS
  • Average mass313.378 Da
  • Monoisotopic mass313.099731 Da
  • ChemSpider ID7889745

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-1,2,3-Benzotriazole-1-propanoic acid, 2-[(1E)-1-(2-thienyl)ethylidene]hydrazide [ACD/Index Name]
3-(1H-Benzotriazol-1-yl)-N'-[(1E)-1-(2-thienyl)ethyliden]propanhydrazid [German] [ACD/IUPAC Name]
3-(1H-Benzotriazol-1-yl)-N'-[(1E)-1-(2-thienyl)ethylidene]propanehydrazide [ACD/IUPAC Name]
3-(1H-Benzotriazol-1-yl)-N'-[(1E)-1-(2-thiényl)éthylidène]propanehydrazide [French] [ACD/IUPAC Name]
384849-25-6 [RN]
MFCD02843957
3-(1H-1,2,3-BENZOTRIAZOL-1-YL)-N'-(1-(2-THIENYL)ETHYLIDENE)PROPANOHYDRAZIDE
3-(1H-1,2,3-benzotriazol-1-yl)-N'-[1-(2-thienyl)ethylidene]propanohydrazide
3-(1H-Benzo[d][1,2,3]triazol-1-yl)-N'-(1-(thiophen-2-yl)ethylidene)propanehydrazide
3-(1H-benzotriazol-1-yl)-N'-[(1E)-1-(thiophen-2-yl)ethylidene]propanehydrazide
More...

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

AF-399/40655221 [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: 1.701
    Molar Refractivity: 88.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.46
    ACD/KOC (pH 5.5): 301.95
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.46
    ACD/KOC (pH 7.4): 301.97
    Polar Surface Area: 100 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 229.1±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  55.37
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.285E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -11.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5984
   Biowin2 (Non-Linear Model)     :   0.1913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0634
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1405
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  27.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1673 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.322E+005
      Log Koc:  5.521 

 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 = 1.344 (BCF = 22.1)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+010  hours   (4.398E+008 days)
    Half-Life from Model Lake : 1.151E+011  hours   (4.798E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       9.9e-005        7.98         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement