ChemSpider 2D Image | 2-Amino-4,5-hexadienoic acid | C6H9NO2

2-Amino-4,5-hexadienoic acid

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID134192

More details:

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

18751-91-2 [RN]
2-Amino-4,5-hexadienoic acid [ACD/IUPAC Name]
2-Amino-4,5-hexadiensäure [German] [ACD/IUPAC Name]
2-Aminohexa-4,5-dienoic acid
4,5-Hexadienoic acid, 2-amino- [ACD/Index Name]
Acide 2-amino-4,5-hexadiénoïque [French] [ACD/IUPAC Name]
allenic norleucine
MFCD19203675

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

9I6FTX863J [DBID]
UNII:9I6FTX863J [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: 259.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±6.0 kJ/mol
    Flash Point: 110.6±24.6 °C
    Index of Refraction: 1.489
    Molar Refractivity: 34.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): -2.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 24.3±3.0 dyne/cm
    Molar Volume: 120.0±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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-009  (Modified Grain method)
    Subcooled liquid VP: 3.55E-006 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):  2.562e+004
       log Kow used: -1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23905 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 :   1.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.728E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9135
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3072  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5656
   Biowin6 (MITI Non-Linear Model):   0.5301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8397
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 5.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  5.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  4.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3126 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.937
      Log Koc:  0.595 

 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.368E+005  hours   (1.403E+004 days)
    Half-Life from Model Lake : 3.675E+006  hours   (1.531E+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       0.0891          3.6          1000       
   Water     35.6            208          1000       
   Soil      64.3            416          1000       
   Sediment  0.0616          1.87e+003    0          
     Persistence Time: 358 hr

    Click to predict properties on the Chemicalize site


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