ChemSpider 2D Image | 2-(Dimethylamino)benzaldehyde | C9H11NO

2-(Dimethylamino)benzaldehyde

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID13835277

More details:

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

2-(Dimethylamino)benzaldehyd [German] [ACD/IUPAC Name]
2-(Dimethylamino)benzaldehyde [ACD/IUPAC Name]
2-(Diméthylamino)benzaldéhyde [French] [ACD/IUPAC Name]
579-72-6 [RN]
Benzaldehyde, 2-(dimethylamino)- [ACD/Index Name]
(dimethylamino)benzaldehyde
(R)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
[579-72-6] [RN]
2-(dimethylamino) benzaldehyde
2-(DIMETHYLAMINO)BENZALDEHYDE|2-(DIMETHYLAMINO)BENZALDEHYDE
More...

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 244.7±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 89.8±9.2 °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: 1.56
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.30
    ACD/KOC (pH 5.5): 266.24
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.64
    ACD/KOC (pH 7.4): 271.50
    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

 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):  0.0436  (Modified Grain method)
    Subcooled liquid VP: 0.047 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):  1868
       log Kow used: 1.89 (estimated)
       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]:  4.582E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.948
      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):  6.27 Pa (0.047 mm Hg)
  Log Koa (Koawin est  ): 6.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-007 
       Octanol/air (Koa) model:  2.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-005 
       Mackay model           :  3.83E-005 
       Octanol/air (Koa) model:  0.000174 

 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): 2.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.54
      Log Koc:  1.191 

 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 = 0.754 (BCF = 5.67)
       log Kow used: 1.89 (estimated)

 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:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.112           1.82         1000       
   Water     33.1            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 780 hr

    Click to predict properties on the Chemicalize site


    Advertisement