tetramethylenedisulfotetramine C4H8N4O4S2 structure

Flashcard maker : Trina Garrison

Molecular Formula C4H8N4O4S2
Average mass 240.261 Da
Density 2.3┬▒0.1 g/cm3
Boiling Point 498.1┬▒45.0 °C at 760 mmHg
Flash Point 255.1┬▒28.7 °C
Molar Refractivity 47.6┬▒0.4 cm3
Polarizability 18.9┬▒0.5 10-24cm3
Surface Tension 147.1┬▒5.0 dyne/cm
Molar Volume 105.2┬▒5.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 2.3┬▒0.1 g/cm3
Boiling Point: 498.1┬▒45.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7┬▒3.0 kJ/mol
Flash Point: 255.1┬▒28.7 °C
Index of Refraction: 1.866
Molar Refractivity: 47.6┬▒0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -4.96
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 18.9┬▒0.5 10-24cm3
Surface Tension: 147.1┬▒5.0 dyne/cm
Molar Volume: 105.2┬▒5.0 cm3

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

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 382.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 157.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.74E-007 (Modified Grain method)
 Subcooled liquid VP: 2.22E-005 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): 1e+006
 log Kow used: -3.52 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 250 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 250.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.74E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.079E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -3.52 (KowWin est)
 Log Kaw used: -0.951 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -2.569
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6332
 Biowin2 (Non-Linear Model) : 0.4006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6682 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5011 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0763
 Biowin6 (MITI Non-Linear Model): 0.0304
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3560
 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): 0.00296 Pa (2.22E-005 mm Hg)
 Log Koa (Koawin est ): -2.569
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00101 
 Octanol/air (Koa) model: 6.62E-016 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0353 
 Mackay model : 0.075 
 Octanol/air (Koa) model: 5.3E-014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 323.1266 E-12 cm3/molecule-sec
 Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.833 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 17.53
 Log Koc: 1.244 

 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: -3.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.00274 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.913 hours
 Half-Life from Model Lake : 150.8 hours (6.285 days)

 Removal In Wastewater Treatment:
 Total removal: 52.88 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 0.97 percent
 Total to Air: 51.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.02 0.794 1000 
 Water 88.9 900 1000 
 Soil 9.87 1.8e+003 1000 
 Sediment 0.171 8.1e+003 0 
 Persistence Time: 94.2 hr


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