ChemSpider 2D Image | Ethyl 3-amino-3-iminopropanoate | C5H10N2O2

Ethyl 3-amino-3-iminopropanoate

  • Molecular FormulaC5H10N2O2
  • Average mass130.145 Da
  • Monoisotopic mass130.074234 Da
  • ChemSpider ID3791520

More details:

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

3-Amino-3-iminopropanoate d'éthyle [French] [ACD/IUPAC Name]
3-amino-3-iminopropanoic acid ethyl ester
50551-10-5 [RN]
Ethyl 3-amino-3-iminopropanoate [ACD/IUPAC Name]
Ethyl-3-amino-3-iminopropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-amino-3-imino-, ethyl ester [ACD/Index Name]
2-amidino-acetic acid ethyl ester
3-Amino-3- iminopropanoic acid ethyl ester
3-Amino-3-iminopropanoicacidethylester
57508-48-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 07760260 [DBID]
CCRIS 4693 [DBID]
MFCD03426101 [DBID]
MFCD05663956 [DBID]
MFCD06797615 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 197.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.3±3.0 kJ/mol
    Flash Point: 73.0±27.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 31.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.67
    ACD/LogD (pH 5.5): -2.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 109.2±7.0 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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0869  (Modified Grain method)
    Subcooled liquid VP: 0.104 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):  1e+006
       log Kow used: -2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8712e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -7.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8598
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0518  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7679
   Biowin6 (MITI Non-Linear Model):   0.8902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 4.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  2.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  1.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0178 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.38
      Log Koc:  1.404 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.001E+005  hours   (2.917E+004 days)
    Half-Life from Model Lake : 7.638E+006  hours   (3.183E+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       0.0221          11.2         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr

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