ChemSpider 2D Image | Benzamide | C7H7NO

Benzamide

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID2241

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

55-21-0 [RN]
Amid kyseliny benzoove [Czech]
Benzamid [German] [ACD/IUPAC Name]
benzamida [Portuguese]
Benzamide [ACD/IUPAC Name]
Benzamide [French] [ACD/IUPAC Name]
benzoic acid amide
Benzoylamine
Phenyl formamide
phenylamide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

135828_ALDRICH [DBID]
150762_ALDRICH [DBID]
399337_ALDRICH [DBID]
AI3-01031 [DBID]
AIDS018394 [DBID]
AIDS-018394 [DBID]
BRN 0385876 [DBID]
c0368 [DBID]
C09815 [DBID]
CCRIS 4594 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • 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      off-white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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      ORL-MUS LD50 1160 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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: 221.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 87.8±22.6 °C
Index of Refraction: 1.547
Molar Refractivity: 35.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 110.5±7.0 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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