Dodecyl(dimethyl)phosphine oxide C14H31OP structure

Flashcard maker : Jaxon Craft

C14H31OP structure
Molecular FormulaC14H31OP
Average mass246.369 Da
Density0.9±0.1 g/cm3
Boiling Point371.7±11.0 °C at 760 mmHg
Flash Point178.6±19.3 °C
Molar Refractivity73.8±0.3 cm3
Polarizability29.3±0.5 10-24cm3
Surface Tension29.5±3.0 dyne/cm
Molar Volume283.8±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 371.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 178.6±19.3 °C
Index of Refraction: 1.433
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2000.69
ACD/KOC (pH 5.5): 8027.51
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2000.69
ACD/KOC (pH 7.4): 8027.51
Polar Surface Area: 27 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 283.8±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) = 4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): 18.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00103 (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.79
 log Kow used: 4.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 110.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.08E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.865E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.85 (KowWin est)
 Log Kaw used: -1.538 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.388
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7387
 Biowin2 (Non-Linear Model) : 0.7948
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9531 (weeks )
 Biowin4 (Primary Survey Model) : 3.7613 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5240
 Biowin6 (MITI Non-Linear Model): 0.5488
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5655
 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): 0.137 Pa (0.00103 mm Hg)
 Log Koa (Koawin est ): 6.388
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.18E-005 
 Octanol/air (Koa) model: 6E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000788 
 Mackay model : 0.00174 
 Octanol/air (Koa) model: 4.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.4544 E-12 cm3/molecule-sec
 Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.305 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 882.3
 Log Koc: 2.946 

 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 = 2.034 (BCF = 108.1)
 log Kow used: 4.85 (estimated)

 Volatilization from Water:
 Henry LC: 0.000708 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.9 hours
 Half-Life from Model Lake : 163.2 hours (6.802 days)

 Removal In Wastewater Treatment:
 Total removal: 75.40 percent
 Total biodegradation: 0.59 percent
 Total sludge adsorption: 68.64 percent
 Total to Air: 6.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.84 16.6 1000 
 Water 14.3 360 1000 
 Soil 72.1 720 1000 
 Sediment 11.8 3.24e+003 0 
 Persistence Time: 479 hr


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