ChemSpider 2D Image | Aminoacetaldehyde | C2H5NO

Aminoacetaldehyde

  • Molecular FormulaC2H5NO
  • Average mass59.067 Da
  • Monoisotopic mass59.037113 Da
  • ChemSpider ID356

More details:

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

2-aminoacetaldehyde
6542-88-7 [RN]
Acetaldehyde, 2-amino- [ACD/Index Name]
Acetaldehyde, amino-
Aminoacetaldehyd [German] [ACD/IUPAC Name]
Aminoacetaldehyde [ACD/IUPAC Name]
Aminoacétaldéhyde [French] [ACD/IUPAC Name]
2,2-Diethoxyethylamine
2-Amino acetaldehyde
2-aminoethanal
More...

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

75G7022MOD [DBID]
C06735 [DBID]
CHEBI:17628 [DBID]
CPD-1772 [DBID]
UNII:75G7022MOD [DBID]
UNII-75G7022MOD [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: 100.0±23.0 °C at 760 mmHg
Vapour Pressure: 37.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 14.3±22.6 °C
Index of Refraction: 1.396
Molar Refractivity: 15.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -2.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.78
Polar Surface Area: 43 Å2
Polarizability: 6.0±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 62.5±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) =  -1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  36.4  (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: -1.64 (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 :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1579
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1154  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0305
   Biowin6 (MITI Non-Linear Model):   0.9761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1619
 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):  4.61E+003 Pa (34.6 mm Hg)
  Log Koa (Koawin est  ): 3.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-010 
       Octanol/air (Koa) model:  9.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.35E-008 
       Mackay model           :  5.2E-008 
       Octanol/air (Koa) model:  7.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2746 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.78E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.076
      Log Koc:  0.317 

 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: -1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3238  hours   (134.9 days)
    Half-Life from Model Lake : 3.539E+004  hours   (1475 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.611           5.32         1000       
   Water     46.5            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 367 hr

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