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Search term: MF = 'C_{17}H_{20}N_{2}O_{6}S'
ChemSpider 2D Image | Diethyl 5-[2-(2,6-dioxocyclohexylidene)hydrazino]-3-methyl-2,4-thiophenedicarboxylate | C17H20N2O6S

Diethyl 5-[2-(2,6-dioxocyclohexylidene)hydrazino]-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC17H20N2O6S
  • Average mass380.415 Da
  • Monoisotopic mass380.104218 Da
  • ChemSpider ID999640

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[2-(2,6-dioxocyclohexylidene)hydrazinyl]-3-methyl-, diethyl ester [ACD/Index Name]
5-[2-(2,6-Dioxocyclohexylidène)hydrazino]-3-méthyl-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
5-[2-(2,6-dioxocyclohexylidene)hydrazinyl]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester
Diethyl 5-[2-(2,6-dioxocyclohexylidene)hydrazino]-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diethyl 5-[2-(2,6-dioxocyclohexylidene)hydrazino]-3-methylthiophene-2,4-dicarboxylate
Diethyl-5-[2-(2,6-dioxocyclohexyliden)hydrazino]-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
2,4-diethyl 5-[2-(2,6-dioxocyclohexylidene)hydrazin-1-yl]-3-methylthiophene-2,4-dicarboxylate
301688-23-3 [RN]
diethyl 5-(2-(2,6-dioxocyclohexylidene)hydrazinyl)-3-methylthiophene-2,4-dicarboxylate
diethyl 5-[2-(2,6-dioxocyclohexylidene)hydrazinyl]-3-methylthiophene-2,4-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0032359.P001 [DBID]
CBMicro_032499 [DBID]
ZINC00942366 [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: 516.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.1±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 95.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 55.90
    ACD/KOC (pH 5.5): 373.75
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 4.10
    ACD/KOC (pH 7.4): 27.44
    Polar Surface Area: 139 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 272.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-010  (Modified Grain method)
    Subcooled liquid VP: 5.18E-008 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):  246.1
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.434E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9831
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7036
   Biowin6 (MITI Non-Linear Model):   0.5043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4430
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4981 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.21
      Log Koc:  1.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.396 (BCF = 2.489)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.678E+011  hours   (4.032E+010 days)
    Half-Life from Model Lake : 1.056E+013  hours   (4.399E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  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       3.31e-007       9.34         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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