Leucogen C14H17NO4S structure

Flashcard maker : Steven Ramirez

Molecular Formula C14H17NO4S
Average mass 295.354 Da
Density 1.3±0.1 g/cm3
Boiling Point 479.5±45.0 °C at 760 mmHg
Flash Point 243.8±28.7 °C
Molar Refractivity 76.3±0.3 cm3
Polarizability 30.2±0.5 10-24cm3
Surface Tension 53.1±3.0 dyne/cm
Molar Volume 228.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 243.8±28.7 °C
Index of Refraction: 1.582
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 228.5±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) = -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 509.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 308.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method)
 Subcooled liquid VP: 1.62E-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): 141
 log Kow used: -0.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 468.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.84E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.977E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.12 (KowWin est)
 Log Kaw used: -10.124 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.004
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1904
 Biowin2 (Non-Linear Model) : 0.9991
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0229 (weeks )
 Biowin4 (Primary Survey Model) : 4.0158 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5174
 Biowin6 (MITI Non-Linear Model): 0.1954
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9370
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.16E-006 Pa (1.62E-008 mm Hg)
 Log Koa (Koawin est ): 10.004
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.39 
 Octanol/air (Koa) model: 0.00248 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.98 
 Mackay model : 0.991 
 Octanol/air (Koa) model: 0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 199.4150 E-12 cm3/molecule-sec
 Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.644 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 272.6
 Log Koc: 2.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.999E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.441 years 
 Kb Half-Life at pH 7: 24.406 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.12 (estimated)

 Volatilization from Water:
 Henry LC: 1.84E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.469E+008 hours (2.279E+007 days)
 Half-Life from Model Lake : 5.966E+009 hours (2.486E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.00552 1.29 1000 
 Water 38.9 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0716 3.24e+003 0 
 Persistence Time: 570 hr




 

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