1-Cyclopropyl-2-(2-fluorophenyl)ethanone C11H11FO structure

Flashcard maker : Lily Taylor

C11H11FO structure
Molecular Formula C11H11FO
Average mass 178.203 Da
Density 1.2±0.1 g/cm3
Boiling Point 253.6±15.0 °C at 760 mmHg
Flash Point 107.9±10.6 °C
Molar Refractivity 47.5±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 44.1±3.0 dyne/cm
Molar Volume 149.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

    • Experimental Boiling Point:

      253.6 °C Biosynth Q-101053
    • Experimental Flash Point:

      109 °C SynQuest 22935, 2717-3-12
    • Experimental Gravity:

      1.193 g/mL Biosynth Q-101053
  • Miscellaneous
    • Appearance:

      Yellow Liquid Novochemy
      [NC-06147]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-06147]
      36/37/38 Novochemy
      [NC-06147]
      GHS02; GHS07; GHS09 Novochemy
      [NC-06147]
      H332; H403 Novochemy
      [NC-06147]
      IRRITANT Matrix Scientific 072733
      Irritant SynQuest 22935, 2717-3-12
      P261; P262 Biosynth Q-101053
      P332+P313; P305+P351+P338 Novochemy
      [NC-06147]
      R36/37/38 SynQuest 22935, 2717-3-12
      S24/25,S36/37/39,S45 SynQuest 22935, 2717-3-12
      Warning Novochemy
      [NC-06147]
      Xn Novochemy
      [NC-06147]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 253.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 107.9±10.6 °C
Index of Refraction: 1.549
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.91
ACD/KOC (pH 5.5): 296.11
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.91
ACD/KOC (pH 7.4): 296.11
Polar Surface Area: 17 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 149.4±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) = 2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 245.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0247 (Modified Grain method)
 Subcooled liquid VP: 0.033 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): 437.1
 log Kow used: 2.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 354.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.63E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.325E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.47 (KowWin est)
 Log Kaw used: -3.829 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.299
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0858
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3011 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5133 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3462
 Biowin6 (MITI Non-Linear Model): 0.0062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2599
 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): 4.4 Pa (0.033 mm Hg)
 Log Koa (Koawin est ): 6.299
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.82E-007 
 Octanol/air (Koa) model: 4.89E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.46E-005 
 Mackay model : 5.45E-005 
 Octanol/air (Koa) model: 3.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8994 E-12 cm3/molecule-sec
 Half-Life = 2.743 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 32.916 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.96E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 513
 Log Koc: 2.710 

 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 = 1.202 (BCF = 15.9)
 log Kow used: 2.47 (estimated)

 Volatilization from Water:
 Henry LC: 3.63E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 216.7 hours (9.028 days)
 Half-Life from Model Lake : 2476 hours (103.2 days)

 Removal In Wastewater Treatment:
 Total removal: 3.21 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.91 percent
 Total to Air: 0.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.72 65.8 1000 
 Water 23.2 900 1000 
 Soil 75 1.8e+003 1000 
 Sediment 0.18 8.1e+003 0 
 Persistence Time: 952 hr




 

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