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Home Page Flashcards Cyanoacetophenone C9H7NO structure - Flashcards

Cyanoacetophenone C9H7NO structure – Flashcards

Flashcard maker : Brenda Gannon

Molecular Formula C9H7NO
Average mass 145.158 Da
Density 1.1±0.1 g/cm3
Boiling Point 301.5±0.0 °C at 760 mmHg
Flash Point 132.9±22.6 °C
Molar Refractivity 40.8±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 45.9±3.0 dyne/cm
Molar Volume 130.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      81 °C TCI B0098
      79-83 °C Alfa Aesar
      82-83 °C Manchester Organics L10011
      82-83 °C MolMall
      83 °C Jean-Claude Bradley Open Melting Point Dataset 12842
      80.5 °C Jean-Claude Bradley Open Melting Point Dataset 22929
      81 °C Jean-Claude Bradley Open Melting Point Dataset 6470
      82-83 °C Matrix Scientific
      83 °C Biosynth Q-101252
      79-83 °C Alfa Aesar A14473
      82-83 °C Matrix Scientific 006720
      75-76 °C Acemol AMBZ0088
      82-83 °C SynQuest 57605, 4637-1-W9
      82-83 °C Oakwood
      [013117]
      82-83 °C MolMall 502
      82-83 °C LabNetwork LN00005762

    • Experimental Boiling Point:

      159-160 deg C / 10 mm (332.1845-333.5491 °C / 760 mmHg)
      Alfa Aesar
      159-160 deg C / 10 mmHg (332.1845-333.5491 °C / 760 mmHg)
      Manchester Organics L10011
      159-160 ° / 10 mm (332.1845-333.5491 °C / 760 mmHg)
      Matrix Scientific
      160 °C Biosynth Q-101252
      159-160 °C / 10 mm (332.1845-333.5491 °C / 760 mmHg)
      Alfa Aesar A14473
      159-160 °C / 10 mm (332.1845-333.5491 °C / 760 mmHg)
      Matrix Scientific 006720
      160 °C / 10 Torr (333.5491 °C / 760 mmHg)
      Acemol AMBZ0088
      159-160 °C / 10 mmHg (332.1845-333.5491 °C / 760 mmHg)
      SynQuest 57605, 4637-1-W9
      159-160 °C / 10 mm (332.1845-333.5491 °C / 760 mmHg)
      Oakwood
      [013117]
      159-160 °C / 10 mm (332.1845-333.5491 °C / 760 mmHg)
      LabNetwork LN00005762

    • Experimental LogP:

      0.97 Vitas-M STK331099

    • Experimental Flash Point:

      132.9 °C Biosynth Q-101252
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      81 °C TCI
      81 °C TCI B0098
  • Miscellaneous

    • Appearance:

      Brown Solid Novochemy
      [NC-14162]

    • Safety:

      20/21/36/37/39 Novochemy
      [NC-14162]
      22-36/37/38 Alfa Aesar A14473
      26-36/37 Alfa Aesar A14473
      36/37/38 Novochemy
      [NC-14162]
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A14473
      GHS07 Biosynth Q-101252
      GHS07; GHS09 Novochemy
      [NC-14162]
      H302; H312; H315; H319; H332; H335 Biosynth Q-101252
      H302-H315-H319-H335 Alfa Aesar A14473
      H332; H403 Novochemy
      [NC-14162]
      Harmful/Irritant/Light Sensitive SynQuest 4637-1-W9, 57605
      IRRITANT Matrix Scientific 006720
      P261; P280; P305+P351+P338 Biosynth Q-101252
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14473
      P332+P313; P305+P351+P338 Novochemy
      [NC-14162]
      R52/53 Novochemy
      [NC-14162]
      Warning Alfa Aesar A14473
      Warning Biosynth Q-101252
      Warning Novochemy
      [NC-14162]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14473
  • Gas Chromatography

    • Retention Index (Kovats):

      1374 (estimated with error: 89) NIST Spectra mainlib_231932, replib_133991, replib_257848

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

Density: 1.1±0.1 g/cm3
Boiling Point: 301.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 132.9±22.6 °C
Index of Refraction: 1.536
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 100.85
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 71.64
Polar Surface Area: 41 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 130.9±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) = 0.83
 Log Kow (Exper. database match) = 0.97
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 54.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00161 (Modified Grain method)
 MP (exp database): 80.5 deg C
 Subcooled liquid VP: 0.00545 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): 6422
 log Kow used: 0.97 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28940 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.07E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.788E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.97 (exp database)
 Log Kaw used: -6.779 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.749
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1204
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7955 (weeks )
 Biowin4 (Primary Survey Model) : 3.5558 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5602
 Biowin6 (MITI Non-Linear Model): 0.6065
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2112
 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): 0.727 Pa (0.00545 mm Hg)
 Log Koa (Koawin est ): 7.749
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.13E-006 
 Octanol/air (Koa) model: 1.38E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000149 
 Mackay model : 0.00033 
 Octanol/air (Koa) model: 0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9106 E-12 cm3/molecule-sec
 Half-Life = 5.598 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 67.180 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 31.21
 Log Koc: 1.494 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.97 (expkow database)

 Volatilization from Water:
 Henry LC: 4.07E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.733E+005 hours (7222 days)
 Half-Life from Model Lake : 1.891E+006 hours (7.879E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.0903 134 1000 
 Water 34.9 360 1000 
 Soil 64.9 720 1000 
 Sediment 0.0696 3.24e+003 0 
 Persistence Time: 602 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.83
 Log Kow (Exper. database match) = 0.97
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 54.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00161 (Modified Grain method)
 MP (exp database): 80.5 deg C
 Subcooled liquid VP: 0.00545 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): 6422
 log Kow used: 0.97 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28940 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.07E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.788E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.97 (exp database)
 Log Kaw used: -6.779 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.749
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1204
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7955 (weeks )
 Biowin4 (Primary Survey Model) : 3.5558 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5602
 Biowin6 (MITI Non-Linear Model): 0.6065
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2112
 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): 0.727 Pa (0.00545 mm Hg)
 Log Koa (Koawin est ): 7.749
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.13E-006 
 Octanol/air (Koa) model: 1.38E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000149 
 Mackay model : 0.00033 
 Octanol/air (Koa) model: 0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9106 E-12 cm3/molecule-sec
 Half-Life = 5.598 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 67.180 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 31.21
 Log Koc: 1.494 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.97 (expkow database)

 Volatilization from Water:
 Henry LC: 4.07E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.733E+005 hours (7222 days)
 Half-Life from Model Lake : 1.891E+006 hours (7.879E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.0903 134 1000 
 Water 34.9 360 1000 
 Soil 64.9 720 1000 
 Sediment 0.0696 3.24e+003 0 
 Persistence Time: 602 hr

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