ChemSpider 2D Image | N-{[2-(2-Thienylacetyl)hydrazino]carbothioyl}-2-furamide | C12H11N3O3S2

N-{[2-(2-Thienylacetyl)hydrazino]carbothioyl}-2-furamide

  • Molecular FormulaC12H11N3O3S2
  • Average mass309.364 Da
  • Monoisotopic mass309.024170 Da
  • ChemSpider ID1482337

More details:

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

2-Thiopheneacetic acid, 2-[[(2-furanylcarbonyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[2-(2-Thiényl)acétyl]hydrazino}carbonothioyl)-2-furamide [French] [ACD/IUPAC Name]
N-{[2-(2-Thienylacetyl)hydrazino]carbonothioyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[2-(2-Thienylacetyl)hydrazino]carbonothioyl}-2-furamide [ACD/IUPAC Name]
N-{[2-(2-Thienylacetyl)hydrazino]carbothioyl}-2-furamide
332390-02-0 [RN]
N-({[(FURAN-2-YL)FORMAMIDO]METHANETHIOYL}AMINO)-2-(THIOPHEN-2-YL)ACETAMIDE
N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]furan-2-carboxamide
N-{[(FURAN-2-YLFORMAMIDO)METHANETHIOYL]AMINO}-2-(THIOPHEN-2-YL)ACETAMIDE
N-{[2-(thiophen-2-ylacetyl)hydrazinyl]carbonothioyl}furan-2-carboxamide

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

BAS 01555794 [DBID]
ZINC02316325 [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: 1.652
    Molar Refractivity: 78.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 2.02
    ACD/KOC (pH 5.5): 57.25
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.74
    Polar Surface Area: 144 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 215.5±3.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  642
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2145.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -11.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8651
   Biowin2 (Non-Linear Model)     :   0.8681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4609
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4262
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 12.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  1.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3005 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  438.5
      Log Koc:  2.642 

 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 = 0.406 (BCF = 2.547)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+010  hours   (4.507E+008 days)
    Half-Life from Model Lake :  1.18E+011  hours   (4.917E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00152         1.9          1000       
   Water     34.1            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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