Resminostat C16H19N3O4S structure

C16H19N3O4S structure
Molecular Formula C16H19N3O4S
Average mass 349.405 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 93.2±0.5 cm3
Polarizability 37.0±0.5 10-24cm3
Surface Tension 50.9±7.0 dyne/cm
Molar Volume 272.6±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-14718
      Cell Cycle/DNA Damage; MedChem Express HY-14718
      HDAC MedChem Express HY-14718
      Resminostat(RAS2410; 4SC-201) is a potent inhibitor of HDAC1/3/6(IC50=43-72 nM); less potent to HDAC8 with IC50 of 877 nM. MedChem Express
      Resminostat(RAS2410; 4SC-201) is a potent inhibitor of HDAC1/3/6(IC50=43-72 nM); less potent to HDAC8 with IC50 of 877 nM.; IC50 Value: 43-72 nM (HDAC1/3/6) [1]; Target: HDAC1/3/6; in vitro: Resminostat strongly induced apoptosis (IC50=2.5-3 micromol/l in 3 out of 4 MM cell lines) in MM cell lines as well as primary MM cells. MedChem Express HY-14718

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: 1.600
Molar Refractivity: 93.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.75
Polar Surface Area: 100 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 50.9±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) = 0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 576.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 248.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.08E-015 (Modified Grain method)
 Subcooled liquid VP: 8.19E-013 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): 1737
 log Kow used: 0.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 29262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.39E-022 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.152E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.65 (KowWin est)
 Log Kaw used: -20.245 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.895
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3759
 Biowin2 (Non-Linear Model) : 0.0151
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1722 (months )
 Biowin4 (Primary Survey Model) : 3.0556 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3971
 Biowin6 (MITI Non-Linear Model): 0.0005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2203
 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): 1.09E-010 Pa (8.19E-013 mm Hg)
 Log Koa (Koawin est ): 20.895
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.75E+004 
 Octanol/air (Koa) model: 1.93E+008 
 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 = 206.9088 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 209.5688 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 0.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 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 : 3.636E+004
 Log Koc: 4.561 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.65 (estimated)

 Volatilization from Water:
 Henry LC: 1.39E-022 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.873E+018 hours (3.281E+017 days)
 Half-Life from Model Lake : 8.589E+019 hours (3.579E+018 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 2.81e-009 1.18 1000 
 Water 46.4 1.44e+003 1000 
 Soil 53.5 2.88e+003 1000 
 Sediment 0.0943 1.3e+004 0 
 Persistence Time: 1.22e+003 hr




 

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