Methylstyrene C9H10 structure

Flashcard maker : Maddison Bailey

C9H10 structure
Molecular FormulaC9H10
Average mass118.176 Da
Density0.9±0.1 g/cm3
Boiling Point167.5±0.0 °C at 760 mmHg
Flash Point60.0±0.0 °C
Molar Refractivity42.1±0.3 cm3
Polarizability16.7±0.5 10-24cm3
Surface Tension32.0±3.0 dyne/cm
Molar Volume130.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -62 °C Jean-Claude Bradley Open Melting Point Dataset 13506, 13510
      -29 °C Jean-Claude Bradley Open Melting Point Dataset 13506, 13510
      -29.3 °C Jean-Claude Bradley Open Melting Point Dataset 24946, 24947
      -27.1 °C Jean-Claude Bradley Open Melting Point Dataset 24946, 24947
    • Experimental Boiling Point:

      172-173 °C Matrix Scientific
      172-173 °C Matrix Scientific 006410
      175 °C SynQuest 59952, 1900-1-02
    • Experimental Flash Point:

      52 °C SynQuest 59952, 1900-1-02
      52 °C LabNetwork LN00335105
    • Experimental Gravity:

      25 g/mL SynQuest 1900-1-02
      0.91 g/mL Matrix Scientific 006410
      0.911 g/mL SynQuest 1900-1-02
    • Experimental Refraction Index:

      1.55 SynQuest 59952, 1900-1-02
  • Miscellaneous
    • Safety:

      IRRITANT, LACHRYMATOR, FLAMMABLE Matrix Scientific 006410
  • Gas Chromatography
    • Retention Index (Kovats):

      1000 (estimated with error: 55) NIST Spectra mainlib_20403, replib_231968, replib_2026, replib_61023

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

Density: 0.9±0.1 g/cm3
Boiling Point: 167.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.7±0.8 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.560
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.47
ACD/KOC (pH 5.5): 1462.99
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.47
ACD/KOC (pH 7.4): 1462.99
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 130.4±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) = 3.31
 Log Kow (Exper. database match) = 3.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 176.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.05 (Mean VP of Antoine & Grain methods)
 MP (exp database): -29.3 deg C
 BP (exp database): 178.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 140.4
 log Kow used: 3.35 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 112.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.33E-003 atm-m3/mole
 Group Method: 2.74E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.163E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (exp database)
 Log Kaw used: -0.752 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.102
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8194
 Biowin2 (Non-Linear Model) : 0.9581
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9600 (weeks )
 Biowin4 (Primary Survey Model) : 3.6821 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4144
 Biowin6 (MITI Non-Linear Model): 0.4480
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3505
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5056
 BioHC Half-Life (days) : 3.2031

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 127 Pa (0.953 mm Hg)
 Log Koa (Koawin est ): 4.102
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-008 
 Octanol/air (Koa) model: 3.1E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.53E-007 
 Mackay model : 1.89E-006 
 Octanol/air (Koa) model: 2.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 58.3692 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 65.9692 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.37E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 955
 Log Koc: 2.980 

 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 = 1.879 (BCF = 75.77)
 log Kow used: 3.35 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00274 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.342 hours
 Half-Life from Model Lake : 105.8 hours (4.408 days)

 Removal In Wastewater Treatment:
 Total removal: 55.60 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 7.43 percent
 Total to Air: 48.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.592 2.09 1000 
 Water 21.9 360 1000 
 Soil 76.8 720 1000 
 Sediment 0.718 3.24e+003 0 
 Persistence Time: 294 hr




 

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