Methyl (4-methylphenyl)acetate C10H12O2 structure

C10H12O2 structure
Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.0±0.1 g/cm3
Boiling Point 227.5±9.0 °C at 760 mmHg
Flash Point 100.2±17.1 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 35.2±3.0 dyne/cm
Molar Volume 158.5±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-35050]
    • Safety:

      20/21/22 Novochemy
      [NC-35050]
      20/21/36/37/39 Novochemy
      [NC-35050]
      GHS07; GHS09 Novochemy
      [NC-35050]
      H332; H403 Novochemy
      [NC-35050]
      P332+P313; P305+P351+P338 Novochemy
      [NC-35050]
      Warning Novochemy
      [NC-35050]
      Xn Novochemy
      [NC-35050]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 227.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 100.2±17.1 °C
Index of Refraction: 1.505
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.24
ACD/KOC (pH 5.5): 481.31
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.24
ACD/KOC (pH 7.4): 481.31
Polar Surface Area: 26 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 158.5±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) = 2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 16.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0624 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 372.8
 log Kow used: 2.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 273.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.617E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.63 (KowWin est)
 Log Kaw used: -3.195 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.825
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9529
 Biowin2 (Non-Linear Model) : 0.9973
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8268 (weeks )
 Biowin4 (Primary Survey Model) : 3.7027 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5864
 Biowin6 (MITI Non-Linear Model): 0.7138
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0531
 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): 7.91 Pa (0.0593 mm Hg)
 Log Koa (Koawin est ): 5.825
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.79E-007 
 Octanol/air (Koa) model: 1.64E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.37E-005 
 Mackay model : 3.04E-005 
 Octanol/air (Koa) model: 1.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.8929 E-12 cm3/molecule-sec
 Half-Life = 1.815 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.781 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.2E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 226.9
 Log Koc: 2.356 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec
 Kb Half-Life at pH 8: 37.401 days 
 Kb Half-Life at pH 7: 1.024 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.324 (BCF = 21.07)
 log Kow used: 2.63 (estimated)

 Volatilization from Water:
 Henry LC: 1.56E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 49.4 hours (2.058 days)
 Half-Life from Model Lake : 646.4 hours (26.93 days)

 Removal In Wastewater Treatment:
 Total removal: 4.35 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.40 percent
 Total to Air: 0.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.98 43.6 1000 
 Water 25.7 360 1000 
 Soil 71.1 720 1000 
 Sediment 0.222 3.24e+003 0 
 Persistence Time: 453 hr




 

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