ChemSpider 2D Image | Hydralazine pyruvic acid hydrazone | C11H10N4O2

Hydralazine pyruvic acid hydrazone

  • Molecular FormulaC11H10N4O2
  • Average mass230.223 Da
  • Monoisotopic mass230.080383 Da
  • ChemSpider ID7851233

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1-Phthalazinylhydrazono)propanoic acid [ACD/IUPAC Name]
(2E)-2-(1-Phthalazinylhydrazono)propansäure [German] [ACD/IUPAC Name]
67536-13-4 [RN]
Acide (2E)-2-(1-phtalazinylhydrazono)propanoïque [French] [ACD/IUPAC Name]
Hydralazine pyruvic acid hydrazone
Propanoic acid, 2-[2-(1-phthalazinyl)hydrazinylidene]-, (2E)- [ACD/Index Name]
(2E)-2-(phthalazin-1-ylhydrazinylidene)propanoic acid
(2E)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]propanoic acid
(2Z)-2-(Phthalazin-1-ylhydrazinylidene)propanoic acid
1384881-74-6 [RN]
More...

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

L98I16887E [DBID]
UNII:L98I16887E [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 271.7±27.9 °C
Index of Refraction: 1.672
Molar Refractivity: 61.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 165.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.65E-007 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):  9975
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0917e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.371E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -11.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7106
   Biowin2 (Non-Linear Model)     :   0.5945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0550  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9011  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2499
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4661
 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):  7.53E-005 Pa (5.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4425 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.9
      Log Koc:  2.258 

 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: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+010  hours   (7.091E+008 days)
    Half-Life from Model Lake : 1.857E+011  hours   (7.736E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.47e-006       5.78         1000       
   Water     34.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr

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