4,4′-Dithiodimorpholine C8H16N2O2S2 structure

C8H16N2O2S2 structure
Molecular Formula C8H16N2O2S2
Average mass 236.355 Da
Density 1.3±0.1 g/cm3
Boiling Point 371.7±52.0 °C at 760 mmHg
Flash Point 178.6±30.7 °C
Molar Refractivity 62.3±0.4 cm3
Polarizability 24.7±0.5 10-24cm3
Surface Tension 57.9±5.0 dyne/cm
Molar Volume 177.5±5.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.6±30.7 °C
Index of Refraction: 1.619
Molar Refractivity: 62.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.82
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 44.82
Polar Surface Area: 76 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 177.5±5.0 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) = -1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 334.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.05E-005 (Modified Grain method)
 MP (exp database): 124.5 deg C
 Subcooled liquid VP: 0.000299 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): 5.065e+005
 log Kow used: -1.47 (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:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.03E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.873E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.47 (KowWin est)
 Log Kaw used: -7.907 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.437
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0597
 Biowin2 (Non-Linear Model) : 0.0007
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6595 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4873 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1698
 Biowin6 (MITI Non-Linear Model): 0.0679
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6385
 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): 0.0399 Pa (0.000299 mm Hg)
 Log Koa (Koawin est ): 6.437
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.53E-005 
 Octanol/air (Koa) model: 6.71E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00271 
 Mackay model : 0.00598 
 Octanol/air (Koa) model: 5.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 374.6380 E-12 cm3/molecule-sec
 Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.556 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00435 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.64
 Log Koc: 1.293 

 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: -1.47 (estimated)

 Volatilization from Water:
 Henry LC: 3.03E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.971E+006 hours (1.238E+005 days)
 Half-Life from Model Lake : 3.241E+007 hours (1.35E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.00396 0.685 1000 
 Water 47 900 1000 
 Soil 53 1.8e+003 1000 
 Sediment 0.0901 8.1e+003 0 
 Persistence Time: 930 hr




 

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