dihydroxymethoxychlor olefin C14H10Cl2O2 structure

C14H10Cl2O2 structure
Molecular Formula C14H10Cl2O2
Average mass 281.134 Da
Density 1.4±0.1 g/cm3
Boiling Point 405.0±40.0 °C at 760 mmHg
Flash Point 198.7±27.3 °C
Molar Refractivity 73.9±0.3 cm3
Polarizability 29.3±0.5 10-24cm3
Surface Tension 56.7±3.0 dyne/cm
Molar Volume 199.8±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 405.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 198.7±27.3 °C
Index of Refraction: 1.661
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 952.27
ACD/KOC (pH 5.5): 4718.35
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 949.01
ACD/KOC (pH 7.4): 4702.19
Polar Surface Area: 40 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 199.8±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) = 3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 395.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 149.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.19E-008 (Modified Grain method)
 Subcooled liquid VP: 5.86E-007 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): 37.93
 log Kow used: 3.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 140.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.93E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.75 (KowWin est)
 Log Kaw used: -10.548 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.298
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6225
 Biowin2 (Non-Linear Model) : 0.0536
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3443 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3203 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0721
 Biowin6 (MITI Non-Linear Model): 0.0072
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2048
 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): 7.81E-005 Pa (5.86E-007 mm Hg)
 Log Koa (Koawin est ): 14.298
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0384 
 Octanol/air (Koa) model: 48.8 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.581 
 Mackay model : 0.754 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 67.7967 E-12 cm3/molecule-sec
 Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.893 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.515315 E-17 cm3/molecule-sec
 Half-Life = 2.224 Days (at 7E11 mol/cm3)
 Half-Life = 53.373 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.525E+005
 Log Koc: 5.183 

 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 = 2.185 (BCF = 153)
 log Kow used: 3.75 (estimated)

 Volatilization from Water:
 Henry LC: 6.93E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.417E+009 hours (5.902E+007 days)
 Half-Life from Model Lake : 1.545E+010 hours (6.439E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 20.08 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 19.84 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 1.35e-005 3.54 1000 
 Water 11.3 900 1000 
 Soil 87.3 1.8e+003 1000 
 Sediment 1.47 8.1e+003 0 
 Persistence Time: 1.86e+003 hr




 

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