Milneb C12H22N4S4 structure

C12H22N4S4 structure
Molecular Formula C12H22N4S4
Average mass 350.590 Da
Density 1.4±0.1 g/cm3
Boiling Point 480.7±55.0 °C at 760 mmHg
Flash Point 244.5±31.5 °C
Molar Refractivity 98.8±0.4 cm3
Polarizability 39.1±0.5 10-24cm3
Surface Tension 71.2±5.0 dyne/cm
Molar Volume 258.4±5.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 480.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.5±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.16
ACD/KOC (pH 5.5): 217.52
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.71
ACD/KOC (pH 7.4): 226.74
Polar Surface Area: 145 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 258.4±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) = 2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 543.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 232.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.25E-011 (Modified Grain method)
 Subcooled liquid VP: 2.16E-009 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): 25.97
 log Kow used: 2.78 (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:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.40E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.78 (KowWin est)
 Log Kaw used: -2.415 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.195
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0474
 Biowin2 (Non-Linear Model) : 0.9063
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3799 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8158 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2010
 Biowin6 (MITI Non-Linear Model): 0.0010
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0822
 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): 2.88E-007 Pa (2.16E-009 mm Hg)
 Log Koa (Koawin est ): 5.195
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 10.4 
 Octanol/air (Koa) model: 3.85E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.997 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 3.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 900.4736 E-12 cm3/molecule-sec
 Half-Life = 0.012 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.552 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 261.2
 Log Koc: 2.417 

 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 = 1.441 (BCF = 27.58)
 log Kow used: 2.78 (estimated)

 Volatilization from Water:
 Henry LC: 9.4E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 13.57 hours
 Half-Life from Model Lake : 305.1 hours (12.71 days)

 Removal In Wastewater Treatment:
 Total removal: 8.59 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.97 percent
 Total to Air: 4.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0234 0.285 1000 
 Water 17.6 900 1000 
 Soil 82.1 1.8e+003 1000 
 Sediment 0.249 8.1e+003 0 
 Persistence Time: 833 hr




 

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