1,1′-Oxybis[4-(methoxymethyl)benzene] C16H18O3 structure

C16H18O3 structure
Molecular Formula C16H18O3
Average mass 258.312 Da
Density 1.1±0.1 g/cm3
Boiling Point 336.6±37.0 °C at 760 mmHg
Flash Point 113.0±23.8 °C
Molar Refractivity 75.3±0.3 cm3
Polarizability 29.8±0.5 10-24cm3
Surface Tension 37.8±3.0 dyne/cm
Molar Volume 238.4±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-35189]
    • Safety:

      20/21/22 Novochemy
      [NC-35189]
      20/21/36/37/39 Novochemy
      [NC-35189]
      GHS07; GHS09 Novochemy
      [NC-35189]
      H332; H403 Novochemy
      [NC-35189]
      P332+P313; P305+P351+P338 Novochemy
      [NC-35189]
      R52/53 Novochemy
      [NC-35189]
      Warning Novochemy
      [NC-35189]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 113.0±23.8 °C
Index of Refraction: 1.544
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 282.90
ACD/KOC (pH 5.5): 1979.16
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.90
ACD/KOC (pH 7.4): 1979.16
Polar Surface Area: 28 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 238.4±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) = 3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 353.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 108.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.66E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000111 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): 17.47
 log Kow used: 3.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 92.326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.97E-008 atm-m3/mole
 Group Method: 4.06E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.230E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.61 (KowWin est)
 Log Kaw used: -6.094 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.704
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0618
 Biowin2 (Non-Linear Model) : 0.0051
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5529 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5327 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0970
 Biowin6 (MITI Non-Linear Model): 0.0443
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4377
 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): 0.0148 Pa (0.000111 mm Hg)
 Log Koa (Koawin est ): 9.704
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000203 
 Octanol/air (Koa) model: 0.00124 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00727 
 Mackay model : 0.016 
 Octanol/air (Koa) model: 0.0904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.0432 E-12 cm3/molecule-sec
 Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.125 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 253.4
 Log Koc: 2.404 

 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 = 2.082 (BCF = 120.8)
 log Kow used: 3.61 (estimated)

 Volatilization from Water:
 Henry LC: 4.06E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.318E+006 hours (9.657E+004 days)
 Half-Life from Model Lake : 2.528E+007 hours (1.054E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 15.79 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 15.58 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00299 10.3 1000 
 Water 11.5 900 1000 
 Soil 87.4 1.8e+003 1000 
 Sediment 1.08 8.1e+003 0 
 Persistence Time: 1.84e+003 hr




 

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