Phenylselenenyl Chloride C6H5ClSe structure

Flashcard maker : August Dunbar

C6H5ClSe structure
Molecular Formula C6H5ClSe
Average mass 191.517 Da
Density
Boiling Point 236.6┬▒9.0 °C at 760 mmHg
Flash Point 96.9┬▒18.7 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      63 ┬░C TCI P1091
      60-65 ┬░C Alfa Aesar
      63-65 ┬░C Merck Millipore 4171, 841322
      60-65 ┬░C Alfa Aesar A12751
      59-62 ┬░C Oakwood
      [005554]
    • Experimental Boiling Point:

      120 deg C / 20 mm (254.0527 ┬░C / 760 mmHg)
      Alfa Aesar
      120 ┬░C / 20 mm (254.0527 ┬░C / 760 mmHg)
      Alfa Aesar A12751
      120 ┬░C / 20 mm (254.0527 ┬░C / 760 mmHg)
      Oakwood
      [005554]
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      63 ┬░C TCI
      63 ┬░C TCI P1091
  • Miscellaneous
    • Safety:

      20/21-28-45-60-61 Alfa Aesar A12751
      23/25-33-34-50/53 Alfa Aesar A12751
      6.1 Alfa Aesar A12751
      Danger Alfa Aesar A12751
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A12751
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar A12751
      H301-H331-H373-H400-H410 Alfa Aesar A12751
      P260-P261-P301+P310-P304+P340-P405-P501a Alfa Aesar A12751

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

Density:
Boiling Point: 236.6┬▒9.0 °C at 760 mmHg
Vapour Pressure: 0.1┬▒0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4┬▒3.0 kJ/mol
Flash Point: 96.9┬▒18.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.72
ACD/KOC (pH 5.5): 680.95
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.72
ACD/KOC (pH 7.4): 680.95
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 216.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 24.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.157 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 288.9
 log Kow used: 2.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1059.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.19E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.369E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.60 (KowWin est)
 Log Kaw used: -1.313 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.913
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7845
 Biowin2 (Non-Linear Model) : 0.8898
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7979 (weeks )
 Biowin4 (Primary Survey Model) : 3.5763 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1835
 Biowin6 (MITI Non-Linear Model): 0.0830
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 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): 19.5 Pa (0.146 mm Hg)
 Log Koa (Koawin est ): 3.913
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.54E-007 
 Octanol/air (Koa) model: 2.01E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.57E-006 
 Mackay model : 1.23E-005 
 Octanol/air (Koa) model: 1.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 66.9498 E-12 cm3/molecule-sec
 Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.917 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.95E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 517.8
 Log Koc: 2.714 

 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 = 1.304 (BCF = 20.16)
 log Kow used: 2.60 (estimated)

 Volatilization from Water:
 Henry LC: 0.00119 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.093 hours
 Half-Life from Model Lake : 138.9 hours (5.786 days)

 Removal In Wastewater Treatment:
 Total removal: 34.98 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 2.60 percent
 Total to Air: 32.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.52 3.84 1000 
 Water 30.4 360 1000 
 Soil 67.8 720 1000 
 Sediment 0.25 3.24e+003 0 
 Persistence Time: 225 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member