Dixanthogen C6H10O2S4 structure

C6H10O2S4 structure
Molecular Formula C6H10O2S4
Average mass 242.402 Da
Density 1.4±0.1 g/cm3
Boiling Point 295.7±23.0 °C at 760 mmHg
Flash Point 132.6±22.6 °C
Molar Refractivity 63.9±0.3 cm3
Polarizability 25.3±0.5 10-24cm3
Surface Tension 64.3±3.0 dyne/cm
Molar Volume 178.2±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 295.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 132.6±22.6 °C
Index of Refraction: 1.636
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 456.93
ACD/KOC (pH 5.5): 2789.47
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 456.93
ACD/KOC (pH 7.4): 2789.47
Polar Surface Area: 133 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 178.2±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) = 2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 341.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 108.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000194 (Modified Grain method)
 MP (exp database): 30 deg C
 Subcooled liquid VP: 0.000215 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): 457.7
 log Kow used: 2.06 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.76 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12.036 mg/L
 Wat Sol (Exper. database match) = 2.76
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.352E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.06 (KowWin est)
 Log Kaw used: -5.309 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.369
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6322
 Biowin2 (Non-Linear Model) : 0.3934
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6635 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4980 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0907
 Biowin6 (MITI Non-Linear Model): 0.0273
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7289
 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): 0.0287 Pa (0.000215 mm Hg)
 Log Koa (Koawin est ): 7.369
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000105 
 Octanol/air (Koa) model: 5.74E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00377 
 Mackay model : 0.0083 
 Octanol/air (Koa) model: 0.000459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 237.3468 E-12 cm3/molecule-sec
 Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.541 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00603 (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]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.883 (BCF = 7.634)
 log Kow used: 2.06 (estimated)

 Volatilization from Water:
 Henry LC: 1.2E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7598 hours (316.6 days)
 Half-Life from Model Lake : 8.301E+004 hours (3459 days)

 Removal In Wastewater Treatment:
 Total removal: 2.31 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.21 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0619 1.08 1000 
 Water 29.5 900 1000 
 Soil 70.3 1.8e+003 1000 
 Sediment 0.123 8.1e+003 0 
 Persistence Time: 836 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out