ChemSpider 2D Image | Cycloleucine | C6H11NO2

Cycloleucine

  • Molecular FormulaC6H11NO2
  • Average mass129.157 Da
  • Monoisotopic mass129.078979 Da
  • ChemSpider ID2798

More details:

Featured data source
The Merck Index Online

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

Cycloleucin
1-Amino-1-cyclopentanecarboxylate
1-Amino-1-cyclopentanecarboxylic acid
1-Aminocyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-Aminocyclopentanecarboxylic acid [ACD/IUPAC Name]
200-144-6 [EINECS]
52-52-8 [RN]
Acide 1-aminocyclopentanecarboxylique [French] [ACD/IUPAC Name]
ACPC
Cycloleucine [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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GY2625000 [DBID]
07621_FLUKA [DBID]
A48105_ALDRICH [DBID]
AI3-26442 [DBID]
AIDS021308 [DBID]
AIDS-021308 [DBID]
Biomol-NT_000201 [DBID]
BPBio1_001084 [DBID]
BR-29341 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 256.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 108.7±22.6 °C
Index of Refraction: 1.522
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -2.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 107.0±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) =  -1.67
    Log Kow (Exper. database match) =  -2.28
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-010  (Modified Grain method)
    MP  (exp database):  330 dec deg C
    Subcooled liquid VP: 2.69E-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):  6.982e+004
       log Kow used: -2.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57312 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.28  (exp database)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.921
      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)    :   0.6889
   Biowin6 (MITI Non-Linear Model):   0.7295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3859
 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):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 4.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  2.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1374 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.808
      Log Koc:  0.257 

 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: -2.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.321E+005  hours   (1.8E+004 days)
    Half-Life from Model Lake : 4.714E+006  hours   (1.964E+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       0.0971          10.2         1000       
   Water     39.6            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 551 hr

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