ChemSpider 2D Image | Methyl 1-aminocyclopropanecarboxylate | C5H9NO2

Methyl 1-aminocyclopropanecarboxylate

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID2017002

More details:

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

1-Aminocyclopropanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-amino-, methyl ester [ACD/Index Name]
Methyl 1-aminocyclopropanecarboxylate [ACD/IUPAC Name]
Methyl-1-aminocyclopropancarboxylat [German] [ACD/IUPAC Name]
1-Aminocyclopropane-1-carboxylicacid methyl ester
1-amino-cyclopropanecarboxylic acid methyl ester
655-32-3 [RN]
72784-42-0 [RN]
72784-43-1 [RN]

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

MFCD00078879 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      905 (estimated with error: 89) NIST Spectra mainlib_332913
    • Retention Index (Linear):

      903.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 72784420; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 136.4±23.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 11.8±20.1 °C
Index of Refraction: 1.495
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.40
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.82
Polar Surface Area: 52 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 96.9±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.34 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -4.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8368
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8004  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8541
   Biowin6 (MITI Non-Linear Model):   0.9051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5314
 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):  389 Pa (2.92 mm Hg)
  Log Koa (Koawin est  ): 4.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-009 
       Octanol/air (Koa) model:  9.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-007 
       Mackay model           :  6.16E-007 
       Octanol/air (Koa) model:  7.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2741 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.844
      Log Koc:  0.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.271E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.728  years  
  Kb Half-Life at pH 7:      17.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2245  hours   (93.53 days)
    Half-Life from Model Lake : 2.458E+004  hours   (1024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            12.1         1000       
   Water     46.2            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 369 hr


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