ChemSpider 2D Image | (R)-Amino-cyclopropyl-acetic acid | C5H9NO2

(R)-Amino-cyclopropyl-acetic acid

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID1250412

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Amino-2-cyclopropylacetic acid
(2R)-Amino(cyclopropyl)acetic acid [ACD/IUPAC Name]
(2R)-Amino(cyclopropyl)essigsäure [German] [ACD/IUPAC Name]
(R)-2-amino-2-cyclopropylacetic acid
(R)-Amino-cyclopropyl-acetic acid
49607-01-4 [RN]
Acide (2R)-amino(cyclopropyl)acétique [French] [ACD/IUPAC Name]
Cyclopropaneacetic acid, α-amino-, (αR)- [ACD/Index Name]
(2R)-2-Amino-2-cyclopropyl-acetic acid
(2R)-2-AMMONIO-2-CYCLOPROPYLACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04204159 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 253.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±6.0 kJ/mol
    Flash Point: 107.1±22.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 28.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.31
    ACD/LogD (pH 5.5): -2.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 11.2±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 87.1±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) =  -2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-009  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  6.65e+004
       log Kow used: -2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77678 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 :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.19  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.134
      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)    :   0.5853
   Biowin6 (MITI Non-Linear Model):   0.5734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8337
 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):  0.000816 Pa (6.12E-006 mm Hg)
  Log Koa (Koawin est  ): 5.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00368 
       Octanol/air (Koa) model:  3.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  2.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2925 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.292
      Log Koc:  0.724 

 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: -2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.416E+005  hours   (2.257E+004 days)
    Half-Life from Model Lake : 5.908E+006  hours   (2.462E+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       0.0503          6.7          1000       
   Water     34.8            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0602          1.87e+003    0          
     Persistence Time: 378 hr

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