PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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




                    

Click to predict properties on the Chemicalize site






Advertisement