ChemSpider 2D Image | (R)-(+)-alpha-Allylalanine | C6H11NO2

(R)-(+)-α-Allylalanine

  • Molecular FormulaC6H11NO2
  • Average mass129.157 Da
  • Monoisotopic mass129.078979 Da
  • ChemSpider ID8758185

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Amino-2-methyl-4-pentenoic acid [ACD/IUPAC Name]
(2R)-2-Amino-2-methyl-4-pentensäure [German] [ACD/IUPAC Name]
(2R)-2-amino-2-methylpent-4-enoic acid
(R)-(+)-α-Allylalanine
(R)-2-Amino-2-Methyl-4-Pentenoic Acid
(R)-2-Amino-2-methylpent-4-enoic acid
4-Pentenoic acid, 2-amino-2-methyl-, (2R)- [ACD/Index Name]
96886-56-5 [RN]
Acide (2R)-2-amino-2-méthyl-4-penténoïque [French] [ACD/IUPAC Name]
MFCD00153479 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 226.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±6.0 kJ/mol
    Flash Point: 90.6±25.4 °C
    Index of Refraction: 1.484
    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: 0.61
    ACD/LogD (pH 5.5): -1.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.89
    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: 40.8±3.0 dyne/cm
    Molar Volume: 121.0±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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-009  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  2.193e+004
       log Kow used: -1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23978 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 :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.882E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7286
   Biowin2 (Non-Linear Model)     :   0.7693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0907  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9368  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6783
   Biowin6 (MITI Non-Linear Model):   0.6412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5918
 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):  0.000647 Pa (4.85E-006 mm Hg)
  Log Koa (Koawin est  ): 5.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00464 
       Octanol/air (Koa) model:  4.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  3.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1361 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.612 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): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.536
      Log Koc:  0.877 

 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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+005  hours   (1.066E+004 days)
    Half-Life from Model Lake : 2.792E+006  hours   (1.163E+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       0.0727          4.25         1000       
   Water     40.1            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 534 hr

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