ChemSpider 2D Image | (1S,4R)-4-Aminocyclopent-2-enecarboxylic acid | C6H9NO2

(1S,4R)-4-Aminocyclopent-2-enecarboxylic acid

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID8210208

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-(1S,4R)-4-AMINOCYCLOPENT-2-ENECARBOXYLIC ACID
(1S,4R)-4-Amino-2-cyclopenten-1-carbonsäure [German] [ACD/IUPAC Name]
(1S,4R)-4-Amino-2-cyclopentene-1-carboxylic acid [ACD/IUPAC Name]
(1S,4R)-4-Aminocyclopent-2-ene-1-carboxylic acid
(1S,4R)-4-Aminocyclopent-2-enecarboxylic acid
134234-04-1 [RN]
168471-40-7 [RN]
2-Cyclopentene-1-carboxylic acid, 4-amino-, (1S,4R)- [ACD/Index Name]
Acide (1S,4R)-4-amino-2-cyclopentène-1-carboxylique [French] [ACD/IUPAC Name]
MFCD00211286 [MDL number]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 266.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±6.0 kJ/mol
    Flash Point: 115.0±27.3 °C
    Index of Refraction: 1.548
    Molar Refractivity: 32.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.92
    ACD/LogD (pH 5.5): -3.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 101.8±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) =  -3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  3.525e+005
       log Kow used: -3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.09  (KowWin est)
  Log Kaw used:  -8.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9135
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3072  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6053
   Biowin6 (MITI Non-Linear Model):   0.4353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0120
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 5.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  7.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  5.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1724 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.56
      Log Koc:  0.980 

 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: -3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.723E+006  hours   (4.051E+005 days)
    Half-Life from Model Lake : 1.061E+008  hours   (4.419E+006 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       0.00446         0.914        1000       
   Water     34.7            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.06            1.87e+003    0          
     Persistence Time: 381 hr

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