ChemSpider 2D Image | Methyl (2Z)-3-amino-2-butenoate | C5H9NO2

Methyl (2Z)-3-amino-2-butenoate

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID559012

  • Double-bond stereo - Double-bond stereo

More details:

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

Methyl (2Z)-3-amino-2-butenoate [ACD/IUPAC Name]
(2Z)-3-Amino-2-buténoate de méthyle [French] [ACD/IUPAC Name]
14205-39-1 [RN]
21731-17-9 [RN]
244-549-6 [EINECS]
2-Butenoic acid, 3-amino-, methyl ester [ACD/Index Name]
2-Butenoic acid, 3-amino-, methyl ester, (2Z)- [ACD/Index Name]
3-Aminocrotonate methyl ester
Crotonic acid, β-amino-, methyl ester
Crotonic acid, β-amino-, methyl ester
More...

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

07590_FLUKA [DBID]
129712_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 194.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 65.3±17.4 °C
Index of Refraction: 1.457
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.89
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.21
Polar Surface Area: 52 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 111.6±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14  (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: -0.27 (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:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -5.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0207
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9539  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7537
   Biowin6 (MITI Non-Linear Model):   0.8070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9526
 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):  260 Pa (1.95 mm Hg)
  Log Koa (Koawin est  ): 5.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-008 
       Octanol/air (Koa) model:  1.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-007 
       Mackay model           :  9.23E-007 
       Octanol/air (Koa) model:  8.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6026 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.76
      Log Koc:  1.139 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+004  hours   (839 days)
    Half-Life from Model Lake : 2.198E+005  hours   (9157 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.358           5.11         1000       
   Water     43.3            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0796          3.24e+003    0          
     Persistence Time: 429 hr

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