ChemSpider 2D Image | Glycocyamine | C3H7N3O2

Glycocyamine

  • Molecular FormulaC3H7N3O2
  • Average mass117.107 Da
  • Monoisotopic mass117.053825 Da
  • ChemSpider ID743

More details:



Featured data source



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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 294.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.7±6.0 kJ/mol
Flash Point: 131.7±27.9 °C
Index of Refraction: 1.596
Molar Refractivity: 25.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 74.8±7.0 dyne/cm
Molar Volume: 73.3±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) =  -1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00325  (Modified Grain method)
    Subcooled liquid VP: 0.00931 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: -1.83 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.83  (KowWin est)
  Log Kaw used:  -12.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7645
   Biowin2 (Non-Linear Model)     :   0.8796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3050  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5943
   Biowin6 (MITI Non-Linear Model):   0.6702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0488
 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):  1.24 Pa (0.00931 mm Hg)
  Log Koa (Koawin est  ): 10.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.73E-005 
       Mackay model           :  0.000193 
       Octanol/air (Koa) model:  0.483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2205 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.564
      Log Koc:  0.552 

 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: -1.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.315E+010  hours   (3.465E+009 days)
    Half-Life from Model Lake : 9.071E+011  hours   (3.779E+010 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       2.69e-007       5.94         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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