ChemSpider 2D Image | Elesclomol | C19H20N4O2S2

Elesclomol

  • Molecular FormulaC19H20N4O2S2
  • Average mass400.518 Da
  • Monoisotopic mass400.102753 Da
  • ChemSpider ID265501

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

488832-69-5 [RN]
elesclomol [Spanish] [INN]
Elesclomol [INN] [Wiki]
élesclomol [French] [INN]
elesclomolum [Latin] [INN]
N'1,N'3-Dimethyl-N'1,N'3-bis(phenylcarbonothioyl)malonohydrazid [German] [ACD/IUPAC Name]
N'1,N'3-Dimethyl-N'1,N'3-bis(phenylcarbonothioyl)malonohydrazide [ACD/IUPAC Name]
N'1,N'3-Diméthyl-N'1,N'3-bis(phénylcarbonothioyl)malonohydrazide [French] [ACD/IUPAC Name]
Propanedioic acid, bis[2-methyl-2-(phenylthioxomethyl)hydrazide] [ACD/Index Name]
1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-dimethylpropanedihydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_001429 [DBID]
NSC174939 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.00
ACD/KOC (pH 5.5): 465.65
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 10.24
ACD/KOC (pH 7.4): 125.48
Polar Surface Area: 129 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 305.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-015  (Modified Grain method)
    Subcooled liquid VP: 4.72E-012 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):  35.21
       log Kow used: 2.27 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -15.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8131
   Biowin2 (Non-Linear Model)     :   0.7150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1850
 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):  6.29E-010 Pa (4.72E-012 mm Hg)
  Log Koa (Koawin est  ): 18.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E+003 
       Octanol/air (Koa) model:  3.83E+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 =  22.6465 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2516
      Log Koc:  3.401 

 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 = 1.046 (BCF = 11.11)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.013E+014  hours   (1.672E+013 days)
    Half-Life from Model Lake : 4.378E+015  hours   (1.824E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       9.69e-006       11.3         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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