ChemSpider 2D Image | Azetidine-2-carboxylate | C4H7NO2

Azetidine-2-carboxylate

  • Molecular FormulaC4H7NO2
  • Average mass101.104 Da
  • Monoisotopic mass101.047676 Da
  • ChemSpider ID15628
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-(-)-Azetidine-2-carboxylic acid
(2S)-2-Azetidincarbonsäure [German] [ACD/IUPAC Name]
(2S)-2-Azetidinecarboxylic acid [ACD/IUPAC Name]
(2S)-Azetidine-2-carboxylic acid
2-Azetidinecarboxylic acid, (2S)- [ACD/Index Name]
2-Azetidinecarboxylic acid, (S)- (9CI)
Acide (2S)-2-azétidinecarboxylique [French] [ACD/IUPAC Name]
Acide L-azetidine-2-carboxylic [French]
Azetidine-2-carboxylate
L-Azetidine-2-carboxylic acid
More...

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

11542_FLUKA [DBID]
A0760_SIGMA [DBID]
C08267 [DBID]
EU-0100023 [DBID]
HSDB 3465 [DBID]
ZINC01698540 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 242.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.7±6.0 kJ/mol
Flash Point: 100.1±25.4 °C
Index of Refraction: 1.499
Molar Refractivity: 23.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 79.3±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) =  -2.64
    Log Kow (Exper. database match) =  -2.84
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-008  (Modified Grain method)
    MP  (exp database):  217 dec deg C
    Subcooled liquid VP: 7.66E-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):  2.631e+005
       log Kow used: -2.84 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4079e+005 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 :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.474E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.84  (exp database)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9259
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3648  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6777
   Biowin6 (MITI Non-Linear Model):   0.6901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9996
 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):  0.00102 Pa (7.66E-006 mm Hg)
  Log Koa (Koawin est  ): 4.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00294 
       Octanol/air (Koa) model:  6.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0959 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  4.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5674 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.404
      Log Koc:  0.381 

 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: -2.84 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.088E+005  hours   (1.703E+004 days)
    Half-Life from Model Lake :  4.46E+006  hours   (1.858E+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       0.0509          10.9         1000       
   Water     34.7            208          1000       
   Soil      65.2            416          1000       
   Sediment  0.06            1.87e+003    0          
     Persistence Time: 381 hr




                    

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