ChemSpider 2D Image | Methyl (2Z)-amino(imino)acetate | C3H6N2O2

Methyl (2Z)-amino(imino)acetate

  • Molecular FormulaC3H6N2O2
  • Average mass102.092 Da
  • Monoisotopic mass102.042931 Da
  • ChemSpider ID9346103

More details:






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

(2Z)-Amino(imino)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-amino-2-imino-, methyl ester, (2Z)- [ACD/Index Name]
Methyl (2Z)-amino(imino)acetate [ACD/IUPAC Name]
Methyl-(2Z)-amino(imino)acetat [German] [ACD/IUPAC Name]
700796-91-4 [RN]
https://mcule.com/MCULE-4942451868
Methyl 2-amino-2-iminoacetate
methyl carbamimidoylformate
MFCD18483102

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

Density: 1.3±0.1 g/cm3
Boiling Point: 139.4±23.0 °C at 760 mmHg
Vapour Pressure: 6.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 38.1±22.6 °C
Index of Refraction: 1.491
Molar Refractivity: 22.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.02
Polar Surface Area: 76 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 76.8±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.803  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.884e+005
       log Kow used: -0.62 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7526
   Biowin6 (MITI Non-Linear Model):   0.8853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9284
 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):  97.3 Pa (0.73 mm Hg)
  Log Koa (Koawin est  ): 5.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-008 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.47E-006 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2176 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.616
      Log Koc:  0.882 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.478E+004  hours   (2282 days)
    Half-Life from Model Lake : 5.976E+005  hours   (2.49E+004 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       0.218           12.1         1000       
   Water     40.1            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 528 hr




                    

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