ChemSpider 2D Image | (2E)-3-Aminoacrylaldehyde | C3H5NO

(2E)-3-Aminoacrylaldehyde

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID10300683
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Aminoacrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-Aminoacrylaldehyde [ACD/IUPAC Name]
(2E)-3-Aminoacrylaldéhyde [French] [ACD/IUPAC Name]
2-Propenal, 3-amino-, (2E)- [ACD/Index Name]
(2E)-3-AMINOPROP-2-ENAL
(E)-3-AMINOACRYLALDEHYDE
(e)-3-aminoacrylaldehyde(wxc00375)
(E)-3-aminoprop-2-enal
??-aminoacrolein
25186-34-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 294.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 132.0±19.8 °C
Index of Refraction: 1.455
Molar Refractivity: 19.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.60
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.91
Polar Surface Area: 43 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 72.7±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) =  -1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45  (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: -1.36 (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 :   7.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.838E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -6.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1522
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9577
   Biowin6 (MITI Non-Linear Model):   0.9521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9889
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E+003 Pa (8.74 mm Hg)
  Log Koa (Koawin est  ): 5.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-009 
       Octanol/air (Koa) model:  3.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.3E-008 
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  2.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3836 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.9340 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.599 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.520 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): 1.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.829
      Log Koc:  0.583 

 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: -1.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.419E+004  hours   (2675 days)
    Half-Life from Model Lake : 7.003E+005  hours   (2.918E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.144           5.18         1000       
   Water     40.8            360          1000       
   Soil      59              720          1000       
   Sediment  0.0746          3.24e+003    0          
     Persistence Time: 508 hr




                    

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