ChemSpider 2D Image | methyl 3-{2-[cyano(2-pyridylsulfonyl)methylidene]hydrazino}thiophene-2-carboxylate | C13H10N4O4S2

methyl 3-{2-[cyano(2-pyridylsulfonyl)methylidene]hydrazino}thiophene-2-carboxylate

  • Molecular FormulaC13H10N4O4S2
  • Average mass350.373 Da
  • Monoisotopic mass350.014343 Da
  • ChemSpider ID4873647

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxylic acid, 3-[(2E)-2-[cyano(2-pyridinylsulfonyl)methylene]hydrazinyl]-, methyl ester [ACD/Index Name]
3-{(2E)-2-[Cyano(2-pyridinylsulfonyl)méthylène]hydrazino}-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{(2E)-2-[cyano(2-pyridinylsulfonyl)methylene]hydrazino}-2-thiophenecarboxylate [ACD/IUPAC Name]
methyl 3-{2-[cyano(2-pyridylsulfonyl)methylidene]hydrazino}thiophene-2-carboxylate
Methyl-3-{(2E)-2-[cyan(2-pyridinylsulfonyl)methylen]hydrazino}-2-thiophencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 553.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.6±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 88.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 24.96
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.78
Polar Surface Area: 158 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 233.5±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-011  (Modified Grain method)
    Subcooled liquid VP: 9.33E-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):  3055
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -11.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9074
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1014
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9968
 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):  1.24E-006 Pa (9.33E-009 mm Hg)
  Log Koa (Koawin est  ): 12.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2810 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  468.2
      Log Koc:  2.670 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.603E+010  hours   (1.085E+009 days)
    Half-Life from Model Lake :  2.84E+011  hours   (1.183E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.07e-005       3.82         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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