ChemSpider 2D Image | (2S)-2-{[(1R)-1-Carboxylatoethyl]ammonio}pentanoate | C8H14NO4

(2S)-2-{[(1R)-1-Carboxylatoethyl]ammonio}pentanoate

  • Molecular FormulaC8H14NO4
  • Average mass188.202 Da
  • Monoisotopic mass188.092834 Da
  • ChemSpider ID4573562

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-{[(1R)-1-Carboxylatoethyl]ammonio}pentanoat [German] [ACD/IUPAC Name]
(2S)-2-{[(1R)-1-Carboxylatoethyl]ammonio}pentanoate [ACD/IUPAC Name]
(2S)-2-{[(1R)-1-Carboxylatoéthyl]ammonio}pentanoate [French] [ACD/IUPAC Name]
L-Norvaline, N-[(1R)-1-carboxyethyl]-, inner salt, ion(1-) [ACD/Index Name]
(2S)-2-[(R)-1-carboxyethylamino]pentanoate
(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoate; N-[(1R)-1-carboxyethyl]-L-norvalinate
(2S)-2-{[(1R)-1-carboxyethyl]amino}valerate
(2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate
(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate
N-[(1R)-1-carboxyethyl]-L-norvalinate

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

CHEBI:15602 [DBID]
  • Miscellaneous

    • Chemical Class:

      A dicarboxylic acid monoanion that is the conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. ChEBI CHEBI:15602
      Conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. ChEBI CHEBI:58799

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 358.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.4±6.0 kJ/mol
Flash Point: 170.7±23.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -3.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  7408
       log Kow used: -1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25161 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 :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.360E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5347  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3892  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5432
   Biowin6 (MITI Non-Linear Model):   0.4369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9481
 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):  0.00376 Pa (2.82E-005 mm Hg)
  Log Koa (Koawin est  ): 8.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000798 
       Octanol/air (Koa) model:  0.000183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.028 
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  0.0144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1117 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.044 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.03
      Log Koc:  1.806 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.064E+008  hours   (2.944E+007 days)
    Half-Life from Model Lake : 7.707E+009  hours   (3.211E+008 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       4.2e-005        2.64         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement