1-(3-Iodophenyl)ethanone C8H7IO structure

C8H7IO structure
Molecular Formula C8H7IO
Average mass 246.045 Da
Density 1.7±0.1 g/cm3
Boiling Point 284.3±23.0 °C at 760 mmHg
Flash Point 125.7±22.6 °C
Molar Refractivity 49.2±0.3 cm3
Polarizability 19.5±0.5 10-24cm3
Surface Tension 43.8±3.0 dyne/cm
Molar Volume 143.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-09057]
    • Safety:

      20/21/22 Novochemy
      [NC-09057]
      20/21/36/37/39 Novochemy
      [NC-09057]
      GHS07; GHS09 Novochemy
      [NC-09057]
      H304; H403 Novochemy
      [NC-09057]
      Harmful/Corrosive/Light Sensitive SynQuest 2617-H-01
      IRRITANT Matrix Scientific 003427
      P332+P313; P305+P351+P338 Novochemy
      [NC-09057]
      R22 Novochemy
      [NC-09057]
      Warning Novochemy
      [NC-09057]
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point: 284.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.7±22.6 °C
Index of Refraction: 1.604
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.03
ACD/KOC (pH 5.5): 933.67
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.03
ACD/KOC (pH 7.4): 933.67
Polar Surface Area: 17 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 143.0±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) = 2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 267.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): 48.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00654 (Modified Grain method)
 Subcooled liquid VP: 0.0107 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): 93.27
 log Kow used: 2.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 308.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.27E-006 atm-m3/mole
 Group Method: 3.46E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.270E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.84 (KowWin est)
 Log Kaw used: -4.032 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.872
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1214
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5880 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3435 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2529
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0171
 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): 1.43 Pa (0.0107 mm Hg)
 Log Koa (Koawin est ): 6.872
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.1E-006 
 Octanol/air (Koa) model: 1.83E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.59E-005 
 Mackay model : 0.000168 
 Octanol/air (Koa) model: 0.000146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6891 E-12 cm3/molecule-sec
 Half-Life = 15.521 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 74.82
 Log Koc: 1.874 

 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 = 0.647 (BCF = 4.44)
 log Kow used: 2.84 (estimated)

 Volatilization from Water:
 Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 267 hours (11.13 days)
 Half-Life from Model Lake : 3045 hours (126.9 days)

 Removal In Wastewater Treatment:
 Total removal: 4.72 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.42 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.5 372 1000 
 Water 19.7 900 1000 
 Soil 77.5 1.8e+003 1000 
 Sediment 0.317 8.1e+003 0 
 Persistence Time: 1.06e+003 hr




 

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