Formanilide C7H7NO structure

C7H7NO structure
Molecular Formula C7H7NO
Average mass 121.137 Da
Density 1.1±0.1 g/cm3
Boiling Point 271.0±9.0 °C at 760 mmHg
Flash Point 150.2±3.7 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 45.0±3.0 dyne/cm
Molar Volume 106.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white or light yellow crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22 Alfa Aesar A12472
      36 Alfa Aesar A12472
      H302 Alfa Aesar A12472
      P280f Alfa Aesar A12472
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12472
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12472
  • Gas Chromatography
    • Retention Index (Kovats):

      1181 (estimated with error: 89) NIST Spectra mainlib_229891, replib_157237, replib_290550
    • Retention Index (Normal Alkane):

      1220 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(3min) =>3C/min =>100C =>2.7C/min =>140C =>2.4C/min =>180C =>6C/min =>250C; CAS no: 103708; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Meekijjaroenroj, A.; Bessiere, J.-M.; Anstett, M.-C., Chemistry of floral scents in four Licuala species (Arecaceae), Flavour Fragr. J., 22, 2007, 300-310.) NIST Spectra nist ri
      1210 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>15C/min =>100C =>4C/min =>250C (1min); CAS no: 103708; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xie, J.; Sun, B.; Yu, M., Constituents of top fragrance from fresh flowers of Robinia Pseudoacacia L. occurring in China, Flavour Fragr. J., 21, 2006, 798-800.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 271.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 150.2±3.7 °C
Index of Refraction: 1.594
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.79
ACD/KOC (pH 5.5): 122.31
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.79
ACD/KOC (pH 7.4): 122.31
Polar Surface Area: 29 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 106.2±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) = 1.13
 Log Kow (Exper. database match) = 1.15
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 287.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 78.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00577 (Modified Grain method)
 MP (exp database): 46 deg C
 BP (exp database): 271 deg C
 VP (exp database): 3.57E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00576 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.036e+004
 log Kow used: 1.15 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.86e+004 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 25400 mg/L
 Wat Sol (Exper. database match) = 28600.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.45E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.877E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.15 (exp database)
 Log Kaw used: -6.462 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.612
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0281
 Biowin2 (Non-Linear Model) : 0.9969
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8993 (weeks )
 Biowin4 (Primary Survey Model) : 3.8833 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5195
 Biowin6 (MITI Non-Linear Model): 0.6260
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0092
 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): 0.768 Pa (0.00576 mm Hg)
 Log Koa (Koawin est ): 7.612
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.91E-006 
 Octanol/air (Koa) model: 1E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000141 
 Mackay model : 0.000312 
 Octanol/air (Koa) model: 0.000803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.6580 E-12 cm3/molecule-sec
 Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.009 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000227 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.07
 Log Koc: 1.003 

 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 = 0.185 (BCF = 1.533)
 log Kow used: 1.15 (expkow database)

 Volatilization from Water:
 Henry LC: 8.45E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.626E+004 hours (3178 days)
 Half-Life from Model Lake : 8.32E+005 hours (3.467E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.149 6.02 1000 
 Water 35 360 1000 
 Soil 64.8 720 1000 
 Sediment 0.0726 3.24e+003 0 
 Persistence Time: 545 hr




 

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