2,3-Dichlorobutanal C4H6Cl2O structure

Flashcard maker : Lily Taylor

C4H6Cl2O structure
Molecular Formula C4H6Cl2O
Average mass 140.996 Da
Density 1.2±0.1 g/cm3
Boiling Point 165.6±20.0 °C at 760 mmHg
Flash Point 60.8±22.3 °C
Molar Refractivity 30.4±0.3 cm3
Polarizability 12.0±0.5 10-24cm3
Surface Tension 30.8±3.0 dyne/cm
Molar Volume 115.4±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.2±0.1 g/cm3
Boiling Point: 165.6±20.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 60.8±22.3 °C
Index of Refraction: 1.439
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.91
ACD/KOC (pH 5.5): 124.17
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.91
ACD/KOC (pH 7.4): 124.17
Polar Surface Area: 17 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 115.4±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) = 1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 155.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -44.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.06 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8191
 log Kow used: 1.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.48E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.931E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.18 (KowWin est)
 Log Kaw used: -3.218 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.398
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7423
 Biowin2 (Non-Linear Model) : 0.9888
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5635 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6397 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6053
 Biowin6 (MITI Non-Linear Model): 0.4355
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5181
 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): 372 Pa (2.79 mm Hg)
 Log Koa (Koawin est ): 4.398
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.06E-009 
 Octanol/air (Koa) model: 6.14E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.91E-007 
 Mackay model : 6.45E-007 
 Octanol/air (Koa) model: 4.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.6094 E-12 cm3/molecule-sec
 Half-Life = 1.242 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.908 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.68E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.03
 Log Koc: 1.115 

 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 = 0.207 (BCF = 1.609)
 log Kow used: 1.18 (estimated)

 Volatilization from Water:
 Henry LC: 1.48E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 48.19 hours (2.008 days)
 Half-Life from Model Lake : 625.2 hours (26.05 days)

 Removal In Wastewater Treatment:
 Total removal: 2.71 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.82 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.33 29.8 1000 
 Water 46.7 900 1000 
 Soil 50.9 1.8e+003 1000 
 Sediment 0.103 8.1e+003 0 
 Persistence Time: 556 hr




 

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