ChemSpider 2D Image | oxdralazine | C8H15N5O2

oxdralazine

  • Molecular FormulaC8H15N5O2
  • Average mass213.237 Da
  • Monoisotopic mass213.122574 Da
  • ChemSpider ID26452

More details:

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

17259-75-5 [RN]
2,2'-((6-Hydrazinylpyridazin-3-yl)azanediyl)diethanol
2,2'-[(6-Hydrazino-3-pyridazinyl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(6-Hydrazino-3-pyridazinyl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(6-Hydrazino-3-pyridazinyl)imino]diéthanol [French] [ACD/IUPAC Name]
2,2'-[(6-Hydrazinopyridazin-3-yl)imino]diethanol
6-(Bis(2-hydroxyethyl)amino)-3(2H)-pyridazinone Hydrazone
Ethanol, 2,2'-[(6-hydrazinyl-3-pyridazinyl)imino]bis- [ACD/Index Name]
K6SU81C9V1
oxdralazine [INN]
More...

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

4322 [DBID]
DL 150 [DBID]
L 6150 [DBID]
NSC298268 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.3±30.1 °C
Index of Refraction: 1.703
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.70
Polar Surface Area: 108 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 91.0±3.0 dyne/cm
Molar Volume: 148.5±3.0 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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
    Subcooled liquid VP: 7.69E-009 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):  2.231e+005
       log Kow used: -0.91 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.289E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -17.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7582
   Biowin2 (Non-Linear Model)     :   0.4983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7931  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1563
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0601
 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):  1.03E-006 Pa (7.69E-009 mm Hg)
  Log Koa (Koawin est  ): 16.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93 
       Octanol/air (Koa) model:  4.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0121 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.377E+015  hours   (2.24E+014 days)
    Half-Life from Model Lake : 5.866E+016  hours   (2.444E+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       5.32e-010       4.43         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement