2-Propoxynaphthalene C13H14O structure

Flashcard maker : Darren Farr

C13H14O structure
Molecular Formula C13H14O
Average mass 186.250 Da
Density 1.0±0.1 g/cm3
Boiling Point 305.0±0.0 °C at 760 mmHg
Flash Point 116.5±8.0 °C
Molar Refractivity 60.0±0.3 cm3
Polarizability 23.8±0.5 10-24cm3
Surface Tension 37.7±3.0 dyne/cm
Molar Volume 180.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      40 °C TCI N0432
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      40 °C TCI
      40 °C TCI N0432
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-34431]
    • Safety:

      20/21/22 Novochemy
      [NC-34431]
      20/21/36/37/39 Novochemy
      [NC-34431]
      GHS07; GHS09 Novochemy
      [NC-34431]
      H332; H403 Novochemy
      [NC-34431]
      P332+P313; P305+P351+P338 Novochemy
      [NC-34431]
      R52/53 Novochemy
      [NC-34431]
      Warning Novochemy
      [NC-34431]
  • Gas Chromatography
    • Retention Index (Kovats):

      1619 (estimated with error: 68) NIST Spectra mainlib_232708

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 116.5±8.0 °C
Index of Refraction: 1.579
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 737.06
ACD/KOC (pH 5.5): 3927.88
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 737.06
ACD/KOC (pH 7.4): 3927.88
Polar Surface Area: 9 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 180.6±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) = 4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 58.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00102 (Modified Grain method)
 Subcooled liquid VP: 0.0021 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): 12.47
 log Kow used: 4.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.2443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.48E-005 atm-m3/mole
 Group Method: 5.73E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.005E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.23 (KowWin est)
 Log Kaw used: -2.650 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.880
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7908
 Biowin2 (Non-Linear Model) : 0.9316
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7294 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6561 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5100
 Biowin6 (MITI Non-Linear Model): 0.5476
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3185
 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): 0.28 Pa (0.0021 mm Hg)
 Log Koa (Koawin est ): 6.880
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.07E-005 
 Octanol/air (Koa) model: 1.86E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000387 
 Mackay model : 0.000856 
 Octanol/air (Koa) model: 0.000149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 210.4441 E-12 cm3/molecule-sec
 Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.610 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4449
 Log Koc: 3.648 

 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 = 2.559 (BCF = 362)
 log Kow used: 4.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.000573 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.787 hours
 Half-Life from Model Lake : 144.8 hours (6.035 days)

 Removal In Wastewater Treatment:
 Total removal: 50.58 percent
 Total biodegradation: 0.36 percent
 Total sludge adsorption: 38.38 percent
 Total to Air: 11.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0912 1.22 1000 
 Water 9.78 900 1000 
 Soil 86.2 1.8e+003 1000 
 Sediment 3.95 8.1e+003 0 
 Persistence Time: 965 hr




 

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