ChemSpider 2D Image | Methyl 2-({[2-(2-furoyl)hydrazino]carbothioyl}amino)-5-methylthiophene-3-carboxylate | C13H13N3O4S2

Methyl 2-({[2-(2-furoyl)hydrazino]carbothioyl}amino)-5-methylthiophene-3-carboxylate

  • Molecular FormulaC13H13N3O4S2
  • Average mass339.390 Da
  • Monoisotopic mass339.034760 Da
  • ChemSpider ID3701438

More details:

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

2-({[2-(2-Furoyl)hydrazino]carbonothioyl}amino)-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Furancarboxylic acid, 2-[[[3-(methoxycarbonyl)-5-methyl-2-thienyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
Methyl 2-({[2-(2-furoyl)hydrazino]carbonothioyl}amino)-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-({[2-(2-furoyl)hydrazino]carbothioyl}amino)-5-methylthiophene-3-carboxylate
methyl 2-({[2-(furan-2-ylcarbonyl)hydrazinyl]carbothioyl}amino)-5-methylthiophene-3-carboxylate
Methyl-2-({[2-(2-furoyl)hydrazino]carbonothioyl}amino)-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
methyl 2-({[(2-furylcarbonylamino)amino]thioxomethyl}amino)-5-methylthiophene-3-carboxylate
methyl 2-({[2-(2-furoyl)hydrazino]carbonothioyl}amino)-5-methylthiophene-3-carboxylate
methyl 2-({[2-(furan-2-ylcarbonyl)hydrazinyl]carbonothioyl}amino)-5-methylthiophene-3-carboxylate
MFCD03943701

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.42
ACD/KOC (pH 5.5): 438.16
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 32.97
ACD/KOC (pH 7.4): 419.65
Polar Surface Area: 153 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 233.9±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 8.89E-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):  227.3
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  871.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0250
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1254
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3930
 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):  1.19E-006 Pa (8.89E-009 mm Hg)
  Log Koa (Koawin est  ): 15.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7882 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.71
      Log Koc:  1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.652 (BCF = 4.486)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+012  hours   (4.994E+010 days)
    Half-Life from Model Lake : 1.307E+013  hours   (5.448E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.38e-006       2.24         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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