4-Chloro-2-methylbutanal C5H9ClO structure

C5H9ClO structure
Molecular Formula C5H9ClO
Average mass 120.577 Da
Density 1.0±0.1 g/cm3
Boiling Point 164.0±23.0 °C at 760 mmHg
Flash Point 63.3±13.7 °C
Molar Refractivity 30.2±0.3 cm3
Polarizability 12.0±0.5 10-24cm3
Surface Tension 27.8±3.0 dyne/cm
Molar Volume 120.1±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 164.0±23.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 63.3±13.7 °C
Index of Refraction: 1.417
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.61
ACD/KOC (pH 5.5): 162.48
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.61
ACD/KOC (pH 7.4): 162.48
Polar Surface Area: 17 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 120.1±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) = 1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 156.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): -46.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.01 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5355
 log Kow used: 1.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.59E-005 atm-m3/mole
 Group Method: 5.60E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.918E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.49 (KowWin est)
 Log Kaw used: -2.641 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.131
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8634
 Biowin2 (Non-Linear Model) : 0.9987
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7818 (weeks )
 Biowin4 (Primary Survey Model) : 3.7698 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8145
 Biowin6 (MITI Non-Linear Model): 0.8730
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7505
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 365 Pa (2.74 mm Hg)
 Log Koa (Koawin est ): 4.131
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.21E-009 
 Octanol/air (Koa) model: 3.32E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.97E-007 
 Mackay model : 6.57E-007 
 Octanol/air (Koa) model: 2.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.8279 E-12 cm3/molecule-sec
 Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.170 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.77E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.22
 Log Koc: 1.182 

 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 = 0.446 (BCF = 2.791)
 log Kow used: 1.49 (estimated)

 Volatilization from Water:
 Henry LC: 5.6E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 115.9 hours (4.83 days)
 Half-Life from Model Lake : 1357 hours (56.53 days)

 Removal In Wastewater Treatment:
 Total removal: 2.28 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 0.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.26 10.3 1000 
 Water 38.5 360 1000 
 Soil 60.1 720 1000 
 Sediment 0.0911 3.24e+003 0 
 Persistence Time: 373 hr




 

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