Fursultiamine C17H26N4O3S2 structure

Flashcard maker : Lily Taylor

C17H26N4O3S2 structure
Molecular Formula C17H26N4O3S2
Average mass 398.543 Da
Density 1.3┬▒0.1 g/cm3
Boiling Point 652.3┬▒55.0 °C at 760 mmHg
Flash Point 348.3┬▒31.5 °C
Molar Refractivity 108.1┬▒0.3 cm3
Polarizability 42.8┬▒0.5 10-24cm3
Surface Tension 64.1┬▒3.0 dyne/cm
Molar Volume 305.3┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Flash Point:

      348.3 ┬░C Biosynth Q-201140
    • Experimental Gravity:

      348.3 g/mL Biosynth Q-201140
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-201140

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

Density: 1.3┬▒0.1 g/cm3
Boiling Point: 652.3┬▒55.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0┬▒3.0 kJ/mol
Flash Point: 348.3┬▒31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 108.1┬▒0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 12.15
ACD/KOC (pH 5.5): 174.33
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.34
ACD/KOC (pH 7.4): 320.59
Polar Surface Area: 152 Å2
Polarizability: 42.8┬▒0.5 10-24cm3
Surface Tension: 64.1┬▒3.0 dyne/cm
Molar Volume: 305.3┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 573.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 247.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.36E-014 (Modified Grain method)
 MP (exp database): 132 dec deg C
 Subcooled liquid VP: 9.88E-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): 204.7
 log Kow used: 1.39 (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:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.20E-023 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.142E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.39 (KowWin est)
 Log Kaw used: -21.046 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 22.436
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4003
 Biowin2 (Non-Linear Model) : 0.0266
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2057 (months )
 Biowin4 (Primary Survey Model) : 3.4210 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1277
 Biowin6 (MITI Non-Linear Model): 0.0020
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9308
 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): 1.32E-010 Pa (9.88E-013 mm Hg)
 Log Koa (Koawin est ): 22.436
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.28E+004 
 Octanol/air (Koa) model: 6.7E+009 
 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 = 349.7975 E-12 cm3/molecule-sec
 Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.016 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 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 : 20.89
 Log Koc: 1.320 

 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 = -0.283 (BCF = 0.5217)
 log Kow used: 1.39 (estimated)

 Volatilization from Water:
 Henry LC: 2.2E-023 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.313E+019 hours (2.214E+018 days)
 Half-Life from Model Lake : 5.796E+020 hours (2.415E+019 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 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 1.44e-011 0.613 1000 
 Water 36.9 1.44e+003 1000 
 Soil 63 2.88e+003 1000 
 Sediment 0.0896 1.3e+004 0 
 Persistence Time: 1.43e+003 hr




 

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