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ChemSpider 2D Image | 3-(1H-Pyrrol-1-yl)-N'-(2-thienylcarbonyl)-2-thiophenecarbohydrazide | C14H11N3O2S2

3-(1H-Pyrrol-1-yl)-N'-(2-thienylcarbonyl)-2-thiophenecarbohydrazide

  • Molecular FormulaC14H11N3O2S2
  • Average mass317.386 Da
  • Monoisotopic mass317.029266 Da
  • ChemSpider ID1222483

More details:

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

2-Thiophenecarboxylic acid, 3-(1H-pyrrol-1-yl)-, 2-(2-thienylcarbonyl)hydrazide [ACD/Index Name]
3-(1H-Pyrrol-1-yl)-N'-(2-thienylcarbonyl)-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
3-(1H-Pyrrol-1-yl)-N'-(2-thienylcarbonyl)-2-thiophenecarbohydrazide [ACD/IUPAC Name]
3-(1H-Pyrrol-1-yl)-N'-(2-thiénylcarbonyl)-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
672952-10-2 [RN]
MFCD02186685 [MDL number]
N'-[3-(1H-pyrrol-1-yl)thiophene-2-carbonyl]thiophene-2-carbohydrazide

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

ZINC01394301 [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: 616.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 326.9±31.5 °C
    Index of Refraction: 1.735
    Molar Refractivity: 86.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.46
    ACD/KOC (pH 5.5): 211.76
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.38
    ACD/KOC (pH 7.4): 210.36
    Polar Surface Area: 120 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 65.2±7.0 dyne/cm
    Molar Volume: 216.3±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-013  (Modified Grain method)
    Subcooled liquid VP: 2.49E-010 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):  70.07
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5864.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.346E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -15.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.668
      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)    :  -0.5311
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 17.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  1.14E+005 
   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 = 144.7797 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 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    :  4739
      Log Koc:  3.676 

 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 = 1.231 (BCF = 17.02)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.136E+013  hours   (2.556E+012 days)
    Half-Life from Model Lake : 6.693E+014  hours   (2.789E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       8.42e-007       1.77         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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