ChemSpider 2D Image | N-[hydrazinyl(imino)methyl]-beta-alanine | C4H10N4O2

N-[hydrazinyl(imino)methyl]-β-alanine

  • Molecular FormulaC4H10N4O2
  • Average mass146.148 Da
  • Monoisotopic mass146.080383 Da
  • ChemSpider ID8734142

More details:






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

(E)-N-[Amino(hydrazino)methylen]-β-alanin [German] [ACD/IUPAC Name]
(E)-N-[Amino(hydrazino)methylene]-β-alanine [ACD/IUPAC Name]
(E)-N-[Amino(hydrazino)méthylène]-β-alanine [French] [ACD/IUPAC Name]
N-[hydrazinyl(imino)methyl]-β-alanine
β-Alanine, N-(aminohydrazinylmethylene)-, (E)- [ACD/Index Name]
179474-60-3 [RN]
MFCD19202969
N'-amino Guanidino-propanoic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 371.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.9±6.0 kJ/mol
Flash Point: 178.2±28.4 °C
Index of Refraction: 1.608
Molar Refractivity: 32.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -3.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 94.3±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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000143  (Modified Grain method)
    Subcooled liquid VP: 0.000942 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: -1.70 (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:
       Hydrazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.750E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -16.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7507
   Biowin2 (Non-Linear Model)     :   0.8287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2408  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1844
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.126 Pa (0.000942 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-005 
       Octanol/air (Koa) model:  56.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000862 
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5304 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.7
      Log Koc:  1.104 

 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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.339E+014  hours   (1.391E+013 days)
    Half-Life from Model Lake : 3.642E+015  hours   (1.518E+014 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       5e-011          2.97         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement