ChemSpider 2D Image | (3E)-3-Ethylidene-2-azetidinecarboxylic acid | C6H9NO2

(3E)-3-Ethylidene-2-azetidinecarboxylic acid

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID4579063

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-Ethyliden-2-azetidincarbonsäure [German] [ACD/IUPAC Name]
(3E)-3-Ethylidene-2-azetidinecarboxylic acid [ACD/IUPAC Name]
(3E)-3-Ethylideneazetidine-2-carboxylic acid
2-Azetidinecarboxylic acid, 3-ethylidene-, (3E)- [ACD/Index Name]
Acide (3E)-3-éthylidène-2-azétidinecarboxylique [French] [ACD/IUPAC Name]

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

AIDS144874 [DBID]
AIDS-144874 [DBID]
NSC668362 [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: 279.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.1±6.0 kJ/mol
Flash Point: 123.1±27.3 °C
Index of Refraction: 1.627
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 96.5±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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  2.841e+004
       log Kow used: -1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81728 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 :   2.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -6.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.157
      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)    :   0.5871
   Biowin6 (MITI Non-Linear Model):   0.4651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9665
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 5.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  3.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  2.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7770 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.681
      Log Koc:  0.885 

 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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.501E+005  hours   (1.042E+004 days)
    Half-Life from Model Lake : 2.728E+006  hours   (1.137E+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       0.0656          0.503        1000       
   Water     40.2            208          1000       
   Soil      59.6            416          1000       
   Sediment  0.0696          1.87e+003    0          
     Persistence Time: 274 hr

Click to predict properties on the Chemicalize site


Advertisement