Palmitoyl chloride C16H31ClO structure

C16H31ClO structure
Molecular Formula C16H31ClO
Average mass 274.870 Da
Density 0.9±0.1 g/cm3
Boiling Point 323.5±5.0 °C at 760 mmHg
Flash Point 155.5±8.0 °C
Molar Refractivity 81.1±0.3 cm3
Polarizability 32.1±0.5 10-24cm3
Surface Tension 31.3±3.0 dyne/cm
Molar Volume 301.1±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 323.5±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 155.5±8.0 °C
Index of Refraction: 1.451
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.90
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 411716.06
ACD/KOC (pH 5.5): 363497.63
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 411716.06
ACD/KOC (pH 7.4): 363497.63
Polar Surface Area: 17 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 301.1±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) = 6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 327.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 77.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000901 (Modified Grain method)
 MP (exp database): 12 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.05829
 log Kow used: 6.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.041523 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.51E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.591E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.40 (KowWin est)
 Log Kaw used: 0.157 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.243
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7251
 Biowin2 (Non-Linear Model) : 0.7209
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8901 (weeks )
 Biowin4 (Primary Survey Model) : 3.7202 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5866
 Biowin6 (MITI Non-Linear Model): 0.6508
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8026
 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): 0.12 Pa (0.000901 mm Hg)
 Log Koa (Koawin est ): 6.243
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.5E-005 
 Octanol/air (Koa) model: 4.3E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000901 
 Mackay model : 0.00199 
 Octanol/air (Koa) model: 3.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.4170 E-12 cm3/molecule-sec
 Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.993 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.221E+004
 Log Koc: 4.087 

 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 = 2.731 (BCF = 537.7)
 log Kow used: 6.40 (estimated)

 Volatilization from Water:
 Henry LC: 0.0351 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.719 hours
 Half-Life from Model Lake : 157.8 hours (6.574 days)

 Removal In Wastewater Treatment:
 Total removal: 94.65 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 85.75 percent
 Total to Air: 8.25 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.574 12 1000 
 Water 5.2 360 1000 
 Soil 35 720 1000 
 Sediment 59.2 3.24e+003 0 
 Persistence Time: 984 hr




 

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