2-Chlorotrityl Chloride C19H14Cl2 structure

C19H14Cl2 structure
Molecular Formula C19H14Cl2
Average mass 313.220 Da
Density 1.2±0.1 g/cm3
Boiling Point 421.3±40.0 °C at 760 mmHg
Flash Point 194.2±20.9 °C
Molar Refractivity 89.3±0.3 cm3
Polarizability 35.4±0.5 10-24cm3
Surface Tension 43.8±3.0 dyne/cm
Molar Volume 256.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.2±20.9 °C
Index of Refraction: 1.614
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16266.88
ACD/KOC (pH 5.5): 35978.15
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16266.88
ACD/KOC (pH 7.4): 35978.15
Polar Surface Area: 0 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 256.1±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) = 6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 391.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 138.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.39E-007 (Modified Grain method)
 Subcooled liquid VP: 1.3E-005 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): 0.04935
 log Kow used: 6.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0033948 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.842E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.23 (KowWin est)
 Log Kaw used: -3.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.614
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3769
 Biowin2 (Non-Linear Model) : 0.0313
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9591 (months )
 Biowin4 (Primary Survey Model) : 2.9862 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0298
 Biowin6 (MITI Non-Linear Model): 0.0050
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8147
 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): 0.00173 Pa (1.3E-005 mm Hg)
 Log Koa (Koawin est ): 9.614
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00173 
 Octanol/air (Koa) model: 0.00101 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0588 
 Mackay model : 0.122 
 Octanol/air (Koa) model: 0.0747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.2370 E-12 cm3/molecule-sec
 Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.538 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.15E+006
 Log Koc: 6.061 

 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 = 4.095 (BCF = 1.245e+004)
 log Kow used: 6.23 (estimated)

 Volatilization from Water:
 Henry LC: 1.01E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 104.4 hours (4.35 days)
 Half-Life from Model Lake : 1287 hours (53.64 days)

 Removal In Wastewater Treatment:
 Total removal: 92.92 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.14 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 0.202 25.1 1000 
 Water 2.37 1.44e+003 1000 
 Soil 35.2 2.88e+003 1000 
 Sediment 62.2 1.3e+004 0 
 Persistence Time: 4.14e+003 hr




 

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