ChemSpider 2D Image | MFCD01913968 | C16H14N4O3S

MFCD01913968

  • Molecular FormulaC16H14N4O3S
  • Average mass342.372 Da
  • Monoisotopic mass342.078674 Da
  • ChemSpider ID11137006

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-(2-thienyl)-, 2-[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD01913968
N'-[(E)-(2-Hydroxy-3-methoxyphenyl)methylen]-3-(2-thienyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-3-methoxyphenyl)methylene]-3-(2-thienyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-3-méthoxyphényl)méthylène]-3-(2-thiényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(2-hydroxy-3-methoxybenzylidene)-3-(thiophen-2-yl)-1H-pyrazole-5-carbohydrazide
(E)-N-(2-hydroxy-3-methoxybenzylidene)-3-(thiophen-2-yl)-1H-pyrazole-5-carbohydrazide
(E)-N'-(2-hydroxy-3-methoxybenzylidene)-5-(thiophen-2-yl)-1H-pyrazole-3-carbohydrazide
1285536-79-9 [RN]
5-Thiophen-2-yl-2H-pyrazole-3-carboxylic acid (2-hydroxy-3-methoxy-benzylidene)-hydrazide
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    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: 1.695
    Molar Refractivity: 91.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.72
    ACD/KOC (pH 5.5): 634.16
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 52.06
    ACD/KOC (pH 7.4): 572.03
    Polar Surface Area: 128 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 238.2±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-015  (Modified Grain method)
    Subcooled liquid VP: 3.61E-012 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):  50.9
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2083.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.965E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -17.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8323
   Biowin2 (Non-Linear Model)     :   0.7865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0012
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3803
 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):  4.81E-010 Pa (3.61E-012 mm Hg)
  Log Koa (Koawin est  ): 19.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+003 
       Octanol/air (Koa) model:  2.25E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4486 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+004
      Log Koc:  4.029 

 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 = 1.222 (BCF = 16.66)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+016  hours   (5.361E+014 days)
    Half-Life from Model Lake : 1.404E+017  hours   (5.848E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       3.11e-007       2.97         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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