ChemSpider 2D Image | allylglycine | C5H9NO2

allylglycine

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID13425

More details:

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

(±)-2-Amino-4-pentenoic acid
231-689-8 [EINECS]
2-Amino-4-pentenoic acid [ACD/IUPAC Name]
2-Amino-4-pentensäure [German] [ACD/IUPAC Name]
2-aminopent-4-enoic acid
4-Pentenoic acid, 2-amino- [ACD/Index Name]
7685-44-1 [RN]
Acide 2-amino-4-penténoïque [French] [ACD/IUPAC Name]
allylglycine
DL-2-Allylglycine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1748645 [DBID]
MFCD00063103 [DBID]
A8378_SIGMA [DBID]
AI3-52415 [DBID]
NSC 20898 [DBID]
NSC20898 [DBID]
NSC70870 [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: 230.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 51.5±6.0 kJ/mol
Flash Point: 93.5±25.4 °C
Index of Refraction: 1.484
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 104.8±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  6.033e+004
       log Kow used: -2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50117 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]:  4.470E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9193
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3338  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6014
   Biowin6 (MITI Non-Linear Model):   0.6147
 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):  0.000957 Pa (7.18E-006 mm Hg)
  Log Koa (Koawin est  ): 4.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  2.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6126 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.956 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.073
      Log Koc:  0.705 

 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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+005  hours   (1.335E+004 days)
    Half-Life from Model Lake : 3.497E+006  hours   (1.457E+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       0.0745          3.34         1000       
   Water     35.5            208          1000       
   Soil      64.4            416          1000       
   Sediment  0.0614          1.87e+003    0          
     Persistence Time: 361 hr

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