Para-Dimethylaminobenzaldehyde C9H11NO structure

C9H11NO structure
Molecular Formula C9H11NO
Average mass 149.190 Da
Density 1.1±0.1 g/cm3
Boiling Point 266.5±23.0 °C at 760 mmHg
Flash Point 103.3±12.0 °C
Molar Refractivity 47.3±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 42.1±3.0 dyne/cm
Molar Volume 139.1±3.0 cm3
  • 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      yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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      IPR-RAT LD50 620 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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:

      20/21/36/37/39 Novochemy
      [NC-30699]
      22-36/37/38 Alfa Aesar 36684
      26-36/37 Alfa Aesar 36684
      36/37/38 Novochemy
      [NC-30699]
      GHS07; GHS09 Novochemy
      [NC-30699]
      H332; H403 Novochemy
      [NC-30699]
      P309+P311; P211; P242 Novochemy
      [NC-30699]
      R52/53 Novochemy
      [NC-30699]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-30699]
      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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