ChemSpider 2D Image | allylglycine | C5H9NO2

allylglycine

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID69115

More details:






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

(-)-Allylglycine
(+)-Allylglycine
(Allylamino)acetic acid
(R)-Allylglycine
221-672-3 [EINECS]
allylglycine
DL-Allylglycine
Glycine, N-2-propen-1-yl- [ACD/Index Name]
L-Allylglycine
N-Allylglycin [German] [ACD/IUPAC Name]
More...

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

NSC 77695 [DBID]
NSC77695 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 222.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.6±6.0 kJ/mol
Flash Point: 88.5±22.6 °C
Index of Refraction: 1.461
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 109.6±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) =  -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  5.486e+004
       log Kow used: -2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72709 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 :   3.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.759E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.10  (KowWin est)
  Log Kaw used:  -6.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.778
      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)    :   0.7015
   Biowin6 (MITI Non-Linear Model):   0.7304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0316
 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):  0.00107 Pa (8.06E-006 mm Hg)
  Log Koa (Koawin est  ): 4.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  1.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0916 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  1.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0209 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 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): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.251
      Log Koc:  0.629 

 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: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+005  hours   (8079 days)
    Half-Life from Model Lake : 2.115E+006  hours   (8.814E+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       0.103           2.21         1000       
   Water     36.6            208          1000       
   Soil      63.3            416          1000       
   Sediment  0.0633          1.87e+003    0          
     Persistence Time: 337 hr




                    

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