ChemSpider 2D Image | Lawesson's Reagent | C14H14O2P2S4

Lawesson's Reagent

  • Molecular FormulaC14H14O2P2S4
  • Average mass404.467 Da
  • Monoisotopic mass403.935181 Da
  • ChemSpider ID79346

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,2,4-Dithiadiphosphetane, 2,4-bis(4-methoxyphenyl)-, 2,4-disulfide [ACD/Index Name]
19172-47-5 [RN]
2,4-Bis-(4-methoxy-phenyl)-[1,3,2,4]dithiadiphosphetane 2,4-disulfide
2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetan-2,4-disulfid [German] [ACD/IUPAC Name]
2,4-Bis(4-methoxyphenyl)-1,3,2,4-dithiadiphosphetane 2,4-disulfide [ACD/IUPAC Name]
2,4-Bis-(4-methoxyphenyl)-1,3-dithia-2,4-diphosphetane 2,4-disulfide
2,4-bis(4-methoxyphenyl)-1,3-dithia-2,4-diphosphetane 2,4-disulphide
2,4-Bis(4-methoxyphenyl)-2,4-dithioxo-1,3,2,4- dithiadiphosphetane

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61750_FLUKA [DBID]
AIDS127237 [DBID]
AIDS-127237 [DBID]
NSC 150550 [DBID]
NSC150550 [DBID]
  • 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/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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