ChemSpider 2D Image | DETA NONOate | C4H13N5O2

DETA NONOate

  • Molecular FormulaC4H13N5O2
  • Average mass163.178 Da
  • Monoisotopic mass163.106918 Da
  • ChemSpider ID1548

More details:

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

1,1-Bis(2-aminoethyl)-2-hydroxy-3-oxotriazan [German] [ACD/IUPAC Name]
1,1-Bis(2-aminoethyl)-2-hydroxy-3-oxotriazane [ACD/IUPAC Name]
1,1-Bis(2-aminoéthyl)-2-hydroxy-3-oxotriazane [French] [ACD/IUPAC Name]
146724-94-9 [RN]
2,2'-(hydroxynitrosohydrazono)bis-ethanamine
DETA NONOate
Ethanamine, 2,2'-(2-hydroxy-3-oxotriazanylidene)bis- [ACD/Index Name]
[146724-94-9] [RN]
2,2'-(Hydroxynitrosohydrazino)bis-Ethamine
2,2'-(Hydroxynitrosohydrazino)bis-ethanamine
More...

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

8139626 [DBID]
AIDS140616 [DBID]
AIDS-140616 [DBID]
KH2502500 [DBID]
NCI60_018573 [DBID]
NOC 18 [DBID]
NOC-18 [DBID]
NSC653048 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is s ubstituted by an oxo group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50154, CHEBI:50154

    • Bio Activity:

      Nitric oxide donor Tocris Bioscience 6077
      Nitric oxide donor. Activates an inward current in cultured rat cerebellar granules cells. Increases cGMP production in cultured vascular smooth muscle cells. Reduces contractility of cardiac muscle preparations in vitro. Tocris Bioscience 6077
      Nitric Oxide Signaling Tocris Bioscience 6077
      NO Donors / Precursors Tocris Bioscience 6077
      Signal Transduction Tocris Bioscience 6077

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

Density: 1.5±0.1 g/cm3
Boiling Point: 303.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.0±6.0 kJ/mol
Flash Point: 137.1±30.7 °C
Index of Refraction: 1.588
Molar Refractivity: 37.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.65
ACD/LogD (pH 5.5): -5.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 70.5±7.0 dyne/cm
Molar Volume: 111.3±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) =  -4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.35E-006 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: -4.47 (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
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.509E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.47  (KowWin est)
  Log Kaw used:  -16.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9775
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8874  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4909
   Biowin6 (MITI Non-Linear Model):   0.2619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2946
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  0.634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.7361 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  835.2
      Log Koc:  2.922 

 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: -4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+015  hours   (9.708E+013 days)
    Half-Life from Model Lake : 2.542E+016  hours   (1.059E+015 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       1.05e-011       1.7          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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