ChemSpider 2D Image | 1N1&VR | C9H11NO

1N1&VR

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID11422

More details:






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

1N1&VR
210-279-2 [EINECS]
611-74-5 [RN]
Benzamide, N,N-dimethyl- [ACD/Index Name]
CV4500000
MFCD00008320 [MDL number]
N,N-Dimethylbenzamid [German] [ACD/IUPAC Name]
N,N-Dimethylbenzamide [ACD/IUPAC Name]
N,N-Diméthylbenzamide [French] [ACD/IUPAC Name]
NN-Dimethylbenzamide
More...

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

276170_ALDRICH [DBID]
AI3-01462 [DBID]
NSC 10996 [DBID]
NSC10996 [DBID]
ZINC00156874 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A18766
      26-36/37 Alfa Aesar A18766
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18766
      H302-H315-H319-H335 Alfa Aesar A18766
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18766
      Warning Alfa Aesar A18766
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A18766
  • Gas Chromatography
    • Retention Index (Kovats):

      1193 (estimated with error: 83) NIST Spectra mainlib_232013, replib_118723
      1121.67 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 611745; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Mijin, D.Z.; Petrovic, S.D.; Stojanovic, N.D.; Nikolic, A.D., Gas chromatographic retention indices for the N-methyl-N-substituted benzamides on capillary columns, Indian J. Chem., 39B, 2000, 694-699.) NIST Spectra nist ri
      1147.52 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 190 C; CAS no: 611745; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Mijin, D.Z.; Petrovic, S.D.; Stojanovic, N.D.; Nikolic, A.D., Gas chromatographic retention indices for the N-methyl-N-substituted benzamides on capillary columns, Indian J. Chem., 39B, 2000, 694-699.) NIST Spectra nist ri
      1141.95 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 170 C; CAS no: 611745; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Mijin, D.Z.; Petrovic, S.D.; Stojanovic, N.D.; Nikolic, A.D., Gas chromatographic retention indices for the N-methyl-N-substituted benzamides on capillary columns, Indian J. Chem., 39B, 2000, 694-699.) NIST Spectra nist ri
      1168.05 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 190 C; CAS no: 611745; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Mijin, D.Z.; Petrovic, S.D.; Stojanovic, N.D.; Nikolic, A.D., Gas chromatographic retention indices for the N-methyl-N-substituted benzamides on capillary columns, Indian J. Chem., 39B, 2000, 694-699.) NIST Spectra nist ri
      2299.07 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.234 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 611745; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Mijin, D.Z.; Petrovic, S.D.; Stojanovic, N.D.; Nikolic, A.D., Gas chromatographic retention indices for the N-methyl-N-substituted benzamides on capillary columns, Indian J. Chem., 39B, 2000, 694-699.) NIST Spectra nist ri
      2325.18 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.234 mm; Column length: 30 m; Column type: Capillary; Start T: 190 C; CAS no: 611745; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Mijin, D.Z.; Petrovic, S.D.; Stojanovic, N.D.; Nikolic, A.D., Gas chromatographic retention indices for the N-methyl-N-substituted benzamides on capillary columns, Indian J. Chem., 39B, 2000, 694-699.) NIST Spectra nist ri
      2350.79 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.234 mm; Column length: 30 m; Column type: Capillary; Start T: 210 C; CAS no: 611745; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Antonovic, D.G.; Mijin, D.Z.; Petrovic, S.D.; Stojanovic, N.D.; Nikolic, A.D., Gas chromatographic retention indices for the N-methyl-N-substituted benzamides on capillary columns, Indian J. Chem., 39B, 2000, 694-699.) 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: 256.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 111.9±9.9 °C
Index of Refraction: 1.529
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 79.70
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.18
ACD/KOC (pH 7.4): 79.70
Polar Surface Area: 20 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 144.7±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) =  0.73
    Log Kow (Exper. database match) =  0.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    MP  (exp database):  43-45 deg C
    BP  (exp database):  132-133 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.0147 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):  2.26e+004
       log Kow used: 0.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5380.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.773E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (exp database)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0148
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8373  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8428  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4368
   Biowin6 (MITI Non-Linear Model):   0.4364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1499
 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):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 6.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8927 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.74
      Log Koc:  1.948 

 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: 0.62 (expkow database)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.684E+004  hours   (2785 days)
    Half-Life from Model Lake : 7.292E+005  hours   (3.038E+004 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       0.216           14.3         1000       
   Water     38              360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 546 hr




                    

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