UNII:5X736K018B C7H14N2O3S structure

C7H14N2O3S structure
Molecular Formula C7H14N2O3S
Average mass 206.263 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 51.7±0.5 cm3
Polarizability 20.5±0.5 10-24cm3
Surface Tension 45.2±7.0 dyne/cm
Molar Volume 169.5±7.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1686 (estimated with error: 89) NIST Spectra mainlib_52722
    • Retention Index (Normal Alkane):

      1074.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 1646873; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1089.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 1646873; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.522
Molar Refractivity: 51.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.59
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.59
Polar Surface Area: 87 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 169.5±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) = -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 306.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 77.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00043 (Modified Grain method)
 VP (exp database): 1.00E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000333 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9268
 log Kow used: -0.78 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.8e+004 mg/L (25 deg C)
 Exper. Ref: CARSEL,RF ET AL. (1985)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 28000.00
 Exper. Ref: CARSEL,RF ET AL. (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.25E-013 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 9.69E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.259E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.78 (KowWin est)
 Log Kaw used: -7.402 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 6.622
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4654
 Biowin2 (Non-Linear Model) : 0.1620
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5312 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3967 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1171
 Biowin6 (MITI Non-Linear Model): 0.0451
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0177
 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): 0.0444 Pa (0.000333 mm Hg)
 Log Koa (Koawin est ): 6.622
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.76E-005 
 Octanol/air (Koa) model: 1.03E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00243 
 Mackay model : 0.00538 
 Octanol/air (Koa) model: 8.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 67.5016 E-12 cm3/molecule-sec
 Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.901 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00391 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.750E-003 L/mol-sec
 Kb Half-Life at pH 8: 12.549 years 
 Kb Half-Life at pH 7: 125.485 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.78 (estimated)

 Volatilization from Water:
 Henry LC: 9.69E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.678E+005 hours (3.616E+004 days)
 Half-Life from Model Lake : 9.467E+006 hours (3.944E+005 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 0.013 3.8 1000 
 Water 46.7 900 1000 
 Soil 53.2 1.8e+003 1000 
 Sediment 0.0897 8.1e+003 0 
 Persistence Time: 947 hr




 

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