ChemSpider 2D Image | Para-Dimethylaminobenzaldehyde | C9H11NO

Para-Dimethylaminobenzaldehyde

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID7199

More details:



Featured data source



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

100-10-7 [RN]
202-819-0 [EINECS]
4-(Dimethylamino)benzaldehyd [German] [ACD/IUPAC Name]
4-(Dimethylamino)benzaldehyde [ACD/IUPAC Name]
4-(Diméthylamino)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(dimethylamino)- [ACD/Index Name]
N,N-Dimethyl-4-aminobenzaldehyde
N,N-Dimethyl-p-aminobenzaldehyde
p-(Dimethylamino)benzaldehyde
p-(N,N-Dimethylamino)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02560_FLUKA [DBID]
03891_FLUKA [DBID]
109762_ALDRICH [DBID]
156477_SIAL [DBID]
33130_RIEDEL [DBID]
39070_FLUKA [DBID]
60983_FLUKA [DBID]
AI3-15337 [DBID]
AIDS019983 [DBID]
AIDS-019983 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white solid Novochemy [NC-30699]
      yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but light sensitive. Incompatible with bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 620 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar 36684
      26-36/37 Alfa Aesar 36684
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar 36684, A11712
  • Gas Chromatography
    • Retention Index (Kovats):

      1244 (estimated with error: 89) NIST Spectra mainlib_118780, replib_4590, replib_227945, replib_289126, replib_335242
      1528 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 100107; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1481 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 100107; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1528 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 100107; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 266.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 103.3±12.0 °C
Index of Refraction: 1.596
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.63
ACD/KOC (pH 5.5): 293.08
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.63
ACD/KOC (pH 7.4): 293.14
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 139.1±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) =  1.89
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.016  (Modified Grain method)
    MP  (exp database):  74.5 deg C
    BP  (exp database):  176-177 @ 17 mm Hg deg C
    VP  (exp database):  3.68E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0114 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2177
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6285
   Biowin6 (MITI Non-Linear Model):   0.6552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6571
 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):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 6.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1944 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.22
      Log Koc:  1.182 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  2.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3343  hours   (139.3 days)
    Half-Life from Model Lake : 3.657E+004  hours   (1524 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.116           1.82         1000       
   Water     34.7            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 758 hr




                    

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