ChemSpider 2D Image | 3-Dimethylaminoacrolein | C5H9NO

3-Dimethylaminoacrolein

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID553863

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(Dimethylamino)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(Dimethylamino)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(Diméthylamino)acrylaldéhyde [French] [ACD/IUPAC Name]
213-157-7 [EINECS]
2-Propenal, 3-(dimethylamino)- [ACD/Index Name]
2-Propenal, 3-(dimethylamino)-, (2E)- [ACD/Index Name]
3-(Dimethylamino)-2-propenal
3-(Dimethylamino)Acrolein
3-Dimethylaminoacrolein
3-Dimethylaminoacrylaldehyde
More...

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

969389 [DBID]
MFCD00006999 [DBID]
305839_ALDRICH [DBID]
38985_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 271.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 128.9±9.2 °C
Index of Refraction: 1.447
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.10
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.84
Polar Surface Area: 20 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 109.3±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.870E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -5.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7570
   Biowin6 (MITI Non-Linear Model):   0.8407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4224
 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):  833 Pa (6.25 mm Hg)
  Log Koa (Koawin est  ): 5.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-009 
       Octanol/air (Koa) model:  3.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-007 
       Mackay model           :  2.88E-007 
       Octanol/air (Koa) model:  2.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9132 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.4636 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.304 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.014000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    81.857 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    40.929 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.09E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.162
      Log Koc:  0.790 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+004  hours   (654.7 days)
    Half-Life from Model Lake : 1.715E+005  hours   (7146 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.161           2.65         1000       
   Water     52              900          1000       
   Soil      47.8            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 649 hr

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