BEAUCAGE REAGENT C7H4O3S2 structure – Flashcards

Flashcard maker : Noah Thomson

Molecular Formula C7H4O3S2
Average mass 200.235 Da
Density 1.7±0.1 g/cm3
Boiling Point 414.6±28.0 °C at 760 mmHg
Flash Point 204.6±24.0 °C
Molar Refractivity 46.3±0.4 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 69.5±3.0 dyne/cm
Molar Volume 121.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      102-107 °C Alfa Aesar L20129
      105 °C Jean-Claude Bradley Open Melting Point Dataset 3974
    • Experimental Boiling Point:

      97-101 °C LabNetwork LN00202034
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      104 °C TCI B3125
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 098949
      TBC SynQuest 6H64-1-10

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

Density: 1.7±0.1 g/cm3
Boiling Point: 414.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.6±24.0 °C
Index of Refraction: 1.690
Molar Refractivity: 46.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 90.43
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 90.43
Polar Surface Area: 85 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 121.1±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) = 1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 349.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 123.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.44E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000137 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): 5369
 log Kow used: 1.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 36136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.37E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.066E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.07 (KowWin est)
 Log Kaw used: -5.252 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.322
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6522
 Biowin2 (Non-Linear Model) : 0.5413
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7567 (weeks )
 Biowin4 (Primary Survey Model) : 3.5589 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1493
 Biowin6 (MITI Non-Linear Model): 0.0587
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4544
 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): 0.0183 Pa (0.000137 mm Hg)
 Log Koa (Koawin est ): 6.322
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000164 
 Octanol/air (Koa) model: 5.15E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0059 
 Mackay model : 0.013 
 Octanol/air (Koa) model: 4.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 225.3800 E-12 cm3/molecule-sec
 Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.569 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.13
 Log Koc: 1.507 

 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 = 0.120 (BCF = 1.32)
 log Kow used: 1.07 (estimated)

 Volatilization from Water:
 Henry LC: 1.37E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6049 hours (252 days)
 Half-Life from Model Lake : 6.61E+004 hours (2754 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 0.151 1.14 1000 
 Water 43 360 1000 
 Soil 56.8 720 1000 
 Sediment 0.0874 3.24e+003 0 
 Persistence Time: 365 hr




 

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