Lawesson’s Reagent C14H14O2P2S4 structure

C14H14O2P2S4 structure
Molecular Formula C14H14O2P2S4
Average mass 404.467 Da
Density 1.5±0.1 g/cm3
Boiling Point 525.8±60.0 °C at 760 mmHg
Flash Point 271.8±32.9 °C
Molar Refractivity 105.7±0.4 cm3
Polarizability 41.9±0.5 10-24cm3
Surface Tension 73.7±5.0 dyne/cm
Molar Volume 271.6±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      15/29-20/22-36/37/38 Alfa Aesar A14530
      4.3 Alfa Aesar A14530
      7/8-9-26-33-36/37-43 Alfa Aesar A14530
      Danger Biosynth W-107728
      DANGER: FLAMMABLE, WATER REACTIVE, irritates skin ; eyes. Alfa Aesar A14530
      F,Xn Abblis Chemicals AB1002894
      GHS02 Biosynth W-107728
      H261 Biosynth W-107728
      H261-H302-H332-H315-H319-H335-EUH029 Alfa Aesar A14530
      Highly Flammable/Harmful/Stench/Moisture Sensitive/Store under Argon SynQuest 6H70-1-X1, 74497
      IRRITANT Matrix Scientific 085752
      P231+P232; P422 Biosynth W-107728
      P231+P232-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A14530
      Warning Alfa Aesar A14530
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14530

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

Density: 1.5±0.1 g/cm3
Boiling Point: 525.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 271.8±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 105.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 153 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 73.7±5.0 dyne/cm
Molar Volume: 271.6±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) = 3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 479.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 90.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.67E-010 (Modified Grain method)
 MP (exp database): 229 deg C
 Subcooled liquid VP: 8.82E-008 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): 1.465
 log Kow used: 3.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.6752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.75E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.060E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.86 (KowWin est)
 Log Kaw used: -6.949 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.809
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8188
 Biowin2 (Non-Linear Model) : 0.8535
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1891 (months )
 Biowin4 (Primary Survey Model) : 3.4184 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0341
 Biowin6 (MITI Non-Linear Model): 0.0040
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2695
 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): 1.18E-005 Pa (8.82E-008 mm Hg)
 Log Koa (Koawin est ): 10.809
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.255 
 Octanol/air (Koa) model: 0.0158 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.902 
 Mackay model : 0.953 
 Octanol/air (Koa) model: 0.558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 150.6673 E-12 cm3/molecule-sec
 Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.852 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4473
 Log Koc: 3.651 

 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 = 2.269 (BCF = 185.6)
 log Kow used: 3.86 (estimated)

 Volatilization from Water:
 Henry LC: 2.75E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.282E+005 hours (1.784E+004 days)
 Half-Life from Model Lake : 4.671E+006 hours (1.946E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 24.11 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 23.83 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 0.0429 1.7 1000 
 Water 13.2 1.44e+003 1000 
 Soil 84 2.88e+003 1000 
 Sediment 2.8 1.3e+004 0 
 Persistence Time: 1.73e+003 hr




 

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