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Search term: MF = 'C_{4}H_{13}N_{4}O'

ChemSpider 2D Image | 3-{(E)-[Amino(hydroxyamino)methylene]amino}-1-propanaminium | C4H13N4O

3-{(E)-[Amino(hydroxyamino)methylene]amino}-1-propanaminium

  • Molecular FormulaC4H13N4O
  • Average mass133.172 Da
  • Monoisotopic mass133.108383 Da
  • ChemSpider ID4449972
  • Charge - Charge


More details:






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

1-Propanaminium, 3-[[(1E)-amino(hydroxyamino)methylene]amino]- [ACD/Index Name]
3-{(E)-[Amino(hydroxyamino)methylen]amino}-1-propanaminium [German] [ACD/IUPAC Name]
3-{(E)-[Amino(hydroxyamino)methylene]amino}-1-propanaminium [ACD/IUPAC Name]
3-{(E)-[Amino(hydroxyamino)méthylène]amino}-1-propanaminium [French] [ACD/IUPAC Name]
(E)-2-(3-azaniumylpropyl)-1-hydroxyguanidine
AHI
DESCARBOXY-NOR-N(ω)-HYDROXY-L-ARGININE

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

Density:
Boiling Point: 296.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.2±6.0 kJ/mol
Flash Point: 132.9±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -5.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-008 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: -3.63 (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 :   1.73E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.655E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.63  (KowWin est)
  Log Kaw used:  -22.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6841
   Biowin2 (Non-Linear Model)     :   0.7535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4549
   Biowin6 (MITI Non-Linear Model):   0.5559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4764
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 18.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  8.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2459 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  348
      Log Koc:  2.542 

 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: -3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+020  hours   (1.627E+019 days)
    Half-Life from Model Lake :  4.26E+021  hours   (1.775E+020 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       1.98e-015       2.64         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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