ChemSpider 2D Image | N-[(Allyloxy)carbonyl]-L-aspartic acid | C8H11NO6

N-[(Allyloxy)carbonyl]-L-aspartic acid

  • Molecular FormulaC8H11NO6
  • Average mass217.176 Da
  • Monoisotopic mass217.058640 Da
  • ChemSpider ID9108107

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-[(allyloxy)carbonyl]-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, N-[(2-propen-1-yloxy)carbonyl]- [ACD/Index Name]
N-[(Allyloxy)carbonyl]-L-asparaginsäure [German] [ACD/IUPAC Name]
N-[(Allyloxy)carbonyl]-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}butanedioic acid
141996-68-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 382.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.3±6.0 kJ/mol
Flash Point: 185.1±27.9 °C
Index of Refraction: 1.512
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 157.6±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  4.788e+005
       log Kow used: -0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5899e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8691
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4017  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4992  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4516
   Biowin6 (MITI Non-Linear Model):   0.4474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8752
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00403 Pa (3.02E-005 mm Hg)
  Log Koa (Koawin est  ): 13.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000745 
       Octanol/air (Koa) model:  4.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0262 
       Mackay model           :  0.0563 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8072 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.630 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): 0.0412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.82
      Log Koc:  1.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.356E-004  L/mol-sec
  Kb Half-Life at pH 8:      65.447  years  
  Kb Half-Life at pH 7:     654.473  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.167E+012  hours   (2.153E+011 days)
    Half-Life from Model Lake : 5.636E+013  hours   (2.348E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.07e-009       4.28         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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