ChemSpider 2D Image | dehydroalanine | C3H5NO2

dehydroalanine

  • Molecular FormulaC3H5NO2
  • Average mass87.077 Da
  • Monoisotopic mass87.032028 Da
  • ChemSpider ID110510

More details:






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

2-Aminoacrylic acid [ACD/IUPAC Name]
2-Aminoacrylsäure [German] [ACD/IUPAC Name]
2-aminoprop-2-enoic acid
2-Propenoic acid, 2-amino- [ACD/Index Name]
Acide 2-aminoacrylique [French] [ACD/IUPAC Name]
dehydroalanine [Wiki]
(α)-(β)-di-dehydroalanine
1948-56-7 [RN]
2,3-didehydroalanine
28453-71-6 [RN]
More...

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

C02218 [DBID]
CHEBI:17123 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 251.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.8±6.0 kJ/mol
Flash Point: 105.7±22.6 °C
Index of Refraction: 1.490
Molar Refractivity: 20.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 71.3±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) =  -3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-005 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):  3.904e+005
       log Kow used: -3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.633E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.00  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9326
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3958  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6799
   Biowin6 (MITI Non-Linear Model):   0.7148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0531
 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):  0.00283 Pa (2.12E-005 mm Hg)
  Log Koa (Koawin est  ): 4.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  4.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0369 
       Mackay model           :  0.0783 
       Octanol/air (Koa) model:  3.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3140 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423
      Log Koc:  0.153 

 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: -3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.406E+005  hours   (1.836E+004 days)
    Half-Life from Model Lake : 4.807E+006  hours   (2.003E+005 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       0.0451          7.56         1000       
   Water     34.7            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0601          1.87e+003    0          
     Persistence Time: 379 hr




                    

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