ChemSpider 2D Image | Malotilate | C12H16O4S2


  • Molecular FormulaC12H16O4S2
  • Average mass288.383 Da
  • Monoisotopic mass288.049011 Da
  • ChemSpider ID3866

More details:

Featured data source

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

1,3-Dithiol-2-ylidènemalonate de diisopropyle [French] [ACD/IUPAC Name]
1,3-Dithiol-2-ylidenepropanedioic Acid Bis(1-methylethyl) Ester
261-987-3 [EINECS]
59937-28-9 [RN]
Diisopropyl 1,3-dithiol-2-ylidenemalonate [ACD/IUPAC Name]
Diisopropyl-1,3-dithiol-2-ylidenmalonat [German] [ACD/IUPAC Name]
dipropan-2-yl 1,3-dithiol-2-ylidenepropanedioate
Malotilato [Spanish] [INN]

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

4944 [DBID]
CL 1500 [DBID]
CL-1500 [DBID]
D01770 [DBID]
DA-3857 [DBID]
NCGC00164588-01 [DBID]
NKK 105 [DBID]
NKK-105 [DBID]
QA-9881 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      5-Lipoxygenase MedChem Express HY-A0060
      Malotilate is a liver protein metabolism improved compound, which selectively inhibit the 5-lipoxygenase. MedChem Express, HY-A0060
      Malotilate is a liver protein metabolism improved compound, which selectively inhibit the 5-lipoxygenase. ;IC50 Value:;Target: 5-lipoxygenase;In vitro: In an in vitro invasion assay using rat lung endothelial (RLE) cells, invasion of tumor cells which had been treated with MT (10 ng/ml, 24 h) was not affected; however, when RLE cells had been treated with MT, invasion was significantly inhibited in three cell lines (SAS, Ca9-22 and HSC-4) and a tendency to inhibition was also observed in other cell lines [1].;In vivo: The improvement rates for choline esterase activity were significantly greater in the malotilate group than in the control group. Serum albumin levels significantly increased in the malotilate group but not in the control group [2]. In the rats treated with MT for 19 days after i.v. inoculation of c-SST-2 cells, lung metastasis was also significantly suppressed [3]. Malotilate prevented increases in serum markers of type III and IV collagen synthesis as well as accum MedChem Express HY-A0060
      Metabolism/Protease MedChem Express HY-A0060
      Metabolism/Protease; MedChem Express HY-A0060
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 321.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 138.7±15.9 °C
Index of Refraction: 1.562
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.16
ACD/KOC (pH 5.5): 2272.56
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.16
ACD/KOC (pH 7.4): 2272.56
Polar Surface Area: 103 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 229.6±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) =  2.57
    Log Kow (Exper. database match) =  3.75
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000146  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    Subcooled liquid VP: 0.000313 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):  8.996
       log Kow used: 3.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1262.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.158E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (exp database)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4544
   Biowin6 (MITI Non-Linear Model):   0.2745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 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):  0.0417 Pa (0.000313 mm Hg)
  Log Koa (Koawin est  ): 10.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-005 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00259 
       Mackay model           :  0.00572 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1521 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  301.5
      Log Koc:  2.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.938E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.476  years  
  Kb Half-Life at pH 7:      74.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.188 (BCF = 154)
       log Kow used: 3.75 (expkow database)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.814E+005  hours   (2.423E+004 days)
    Half-Life from Model Lake : 6.343E+006  hours   (2.643E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0269          3.08         1000       
   Water     16.7            360          1000       
   Soil      82.1            720          1000       
   Sediment  1.24            3.24e+003    0          
     Persistence Time: 744 hr


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