1,16-HEXADECANEDIOL C16H34O2 structure

C16H34O2 structure
Molecular Formula C16H34O2
Average mass 258.440 Da
Density 0.9±0.1 g/cm3
Boiling Point 361.9±0.0 °C at 760 mmHg
Flash Point 164.9±13.6 °C
Molar Refractivity 79.2±0.3 cm3
Polarizability 31.4±0.5 10-24cm3
Surface Tension 35.5±3.0 dyne/cm
Molar Volume 287.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2097 (estimated with error: 41) NIST Spectra mainlib_156181, replib_124866
    • Retention Index (Linear):

      2130 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 7735424; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 361.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.3±6.0 kJ/mol
Flash Point: 164.9±13.6 °C
Index of Refraction: 1.463
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1012.52
ACD/KOC (pH 5.5): 4930.23
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1012.52
ACD/KOC (pH 7.4): 4930.23
Polar Surface Area: 40 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 287.7±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) = 5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 374.91 (Adapted Stein & Brown method)
 Melting Pt (deg C): 111.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.26E-008 (Modified Grain method)
 Subcooled liquid VP: 4.49E-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): 0.3018
 log Kow used: 5.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.8697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.90E-006 atm-m3/mole
 Group Method: 7.05E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.054E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.68 (KowWin est)
 Log Kaw used: -3.550 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.230
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9420
 Biowin2 (Non-Linear Model) : 0.8284
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9480 (weeks )
 Biowin4 (Primary Survey Model) : 3.7338 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0562
 Biowin6 (MITI Non-Linear Model): 0.9810
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.5174
 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): 5.99E-005 Pa (4.49E-007 mm Hg)
 Log Koa (Koawin est ): 9.230
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0501 
 Octanol/air (Koa) model: 0.000417 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.644 
 Mackay model : 0.8 
 Octanol/air (Koa) model: 0.0323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.1044 E-12 cm3/molecule-sec
 Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.567 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 211.2
 Log Koc: 2.325 

 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 = 2.670 (BCF = 468.1)
 log Kow used: 5.68 (estimated)

 Volatilization from Water:
 Henry LC: 6.9E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 138.1 hours (5.752 days)
 Half-Life from Model Lake : 1641 hours (68.37 days)

 Removal In Wastewater Treatment:
 Total removal: 90.17 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 89.40 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.367 9.13 1000 
 Water 9.78 360 1000 
 Soil 46.8 720 1000 
 Sediment 43.1 3.24e+003 0 
 Persistence Time: 868 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out