Benzamide C7H7NO structure

Flashcard maker : Lily Taylor

C7H7NO structure
Molecular Formula C7H7NO
Average mass 121.137 Da
Density 1.1±0.1 g/cm3
Boiling Point 288.0±9.0 °C at 760 mmHg
Flash Point 128.0±18.7 °C
Molar Refractivity 35.2±0.3 cm3
Polarizability 13.9±0.5 10-24cm3
Surface Tension 46.1±3.0 dyne/cm
Molar Volume 108.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      128 °C TCI B1418, B0012
      125-129 °C Alfa Aesar
      127 °C Oxford University Chemical Safety Data (No longer updated) More details
      124-127 °C Merck Millipore 1335, 802191
      129 °C Jean-Claude Bradley Open Melting Point Dataset 13556
      130 °C Jean-Claude Bradley Open Melting Point Dataset 17108
      129.1 °C Jean-Claude Bradley Open Melting Point Dataset 22141
      126.5 °C Jean-Claude Bradley Open Melting Point Dataset 27826
      127 °C Jean-Claude Bradley Open Melting Point Dataset 15594, 6411
      125-129 °C Alfa Aesar A10501
      125-127 °C LabNetwork LN00192954
    • Experimental Boiling Point:

      288 °C Alfa Aesar
      288 °C Oxford University Chemical Safety Data (No longer updated) More details
      288 °C Alfa Aesar A10501
      228 °C LabNetwork LN00192954
    • Experimental LogP:

      0.741 Vitas-M STK069333
      0.64 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      180 °C Alfa Aesar
      180 °F (82.2222 °C)
      Alfa Aesar A10501
      180 °C LabNetwork LN00192954
    • Experimental Gravity:

      1.341 g/mL Alfa Aesar A10501
    • Experimental Solubility:

      -0.96 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      128 °C TCI
      128 °C TCI B1418, B0012
  • Miscellaneous
    • Appearance:

      off-white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 1160 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-68 Alfa Aesar A10501
      36/37 Alfa Aesar A10501
      H341-H302 Alfa Aesar A10501
      P281-P264-P301+P312-P308+P313-P405-P501a Alfa Aesar A10501
      Safety glasses. Avoid exposure to dust. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10501
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10501
  • Gas Chromatography
    • Retention Index (Kovats):

      1203 (estimated with error: 83) NIST Spectra mainlib_135755, replib_290552, replib_155082
    • Retention Index (Normal Alkane):

      1339 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 55210; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri
      1344 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 55210; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) 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: 288.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 128.0±18.7 °C
Index of Refraction: 1.564
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 49.46
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.46
Polar Surface Area: 43 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 108.1±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) = 0.74
 Log Kow (Exper. database match) = 0.64
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 290.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 81.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000301 (Modified Grain method)
 MP (exp database): 129.1 deg C
 BP (exp database): 290 deg C
 Subcooled liquid VP: 0.00331 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): 2.824e+004
 log Kow used: 0.64 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.35e+004 mg/L (25 deg C)
 Exper. Ref: SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19240 mg/L
 Wat Sol (Exper. database match) = 13500.00
 Exper. Ref: SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.21E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.45E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.699E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.64 (exp database)
 Log Kaw used: -7.999 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.639
 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): 0.441 Pa (0.00331 mm Hg)
 Log Koa (Koawin est ): 8.639
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.8E-006 
 Octanol/air (Koa) model: 0.000107 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000245 
 Mackay model : 0.000544 
 Octanol/air (Koa) model: 0.00848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7775 E-12 cm3/molecule-sec
 Half-Life = 2.832 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.978 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000394 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 51.56
 Log Koc: 1.712 

 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: 0.64 (expkow database)

 Volatilization from Water:
 Henry LC: 2.45E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.63E+006 hours (1.096E+005 days)
 Half-Life from Model Lake : 2.869E+007 hours (1.196E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.00563 68 1000 
 Water 36.8 360 1000 
 Soil 63.1 720 1000 
 Sediment 0.0702 3.24e+003 0 
 Persistence Time: 593 hr




 

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