ChemSpider 2D Image | 1MVR | C8H9NO

1MVR

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID11460

More details:



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

1MVR
613-93-4 [RN]
Benzamide, N-methyl- [ACD/Index Name]
N-methyl benzamide
N-Methylbenzamid [German] [ACD/IUPAC Name]
N-Methylbenzamide [ACD/IUPAC Name]
N-Méthylbenzamide [French] [ACD/IUPAC Name]
(Z)-N-methylbenzimidic acid
[613-93-4]
210-362-3 [EINECS]
More...

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

222798_ALDRICH [DBID]
AI3-01069 [DBID]
AP-065/40250235 [DBID]
BRN 1209880 [DBID]
CCRIS 4670 [DBID]
NCGC00091232-01 [DBID]
NSC 42944 [DBID]
NSC42944 [DBID]
ZINC00336927 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A18057
      26-36/37 Alfa Aesar A18057
      H302-H315-H319-H335 Alfa Aesar A18057
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18057
      Warning Alfa Aesar A18057
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A18057
  • Gas Chromatography
    • Retention Index (Kovats):

      1293 (estimated with error: 83) NIST Spectra mainlib_185988, replib_290542, replib_236476
    • Retention Index (Normal Alkane):

      1404 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 613934; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1390 (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: 613934; 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: 1.0±0.1 g/cm3
Boiling Point: 254.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 145.6±11.9 °C
Index of Refraction: 1.519
Molar Refractivity: 40.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 7.49
ACD/KOC (pH 5.5): 134.85
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 7.52
ACD/KOC (pH 7.4): 135.34
Polar Surface Area: 33 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 133.7±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) =  1.20
    Log Kow (Exper. database match) =  0.86
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000897  (Modified Grain method)
    MP  (exp database):  82 deg C
    BP  (exp database):  291 deg C
    Subcooled liquid VP: 0.00314 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):  1.616e+004
       log Kow used: 0.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.872E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (exp database)
  Log Kaw used:  -6.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0214
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8630  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.5323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0703
 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):  0.419 Pa (0.00314 mm Hg)
  Log Koa (Koawin est  ): 7.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  8.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000259 
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.000716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8351 E-12 cm3/molecule-sec
      Half-Life =     1.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.85
      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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (expkow database)

 Volatilization from Water:
    Henry LC:  4.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.401E+005  hours   (5836 days)
    Half-Life from Model Lake : 1.528E+006  hours   (6.367E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.107           32.8         1000       
   Water     35.9            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 589 hr




                    

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