ChemSpider 2D Image | hydralazine | C8H8N4

hydralazine

  • Molecular FormulaC8H8N4
  • Average mass160.176 Da
  • Monoisotopic mass160.074890 Da
  • ChemSpider ID3511

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

(1E)-1-Hydrazono-1,2-dihydrophtalazine [French] [ACD/IUPAC Name]
(1E)-1-Hydrazono-1,2-dihydrophthalazin [German] [ACD/IUPAC Name]
(1E)-1-Hydrazono-1,2-dihydrophthalazine [ACD/IUPAC Name]
(L)-Phenylalanine [RN]
1(2H)-Phthalazinone, hydrazone, (1E)- [ACD/Index Name]
1-hydrazinylphthalazine
1-Phthalazinylhydrazine
201-680-3 [EINECS]
26NAK24LS8
86-54-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C 5068 [DBID]
BA 5968 [DBID]
BRN 0132615 [DBID]
C 5968 [DBID]
C07040 [DBID]
C-5068 [DBID]
C-5968 [DBID]
CCRIS 5385 [DBID]
Ciba 5968 [DBID]
DivK1c_000117 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1852 (estimated with error: 83) NIST Spectra mainlib_231803, replib_107103, replib_379203
    • Retention Index (Normal Alkane):

      1528 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 86544; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1530 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 86544; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.3±21.2 °C
Index of Refraction: 1.777
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 34.13
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 96.84
Polar Surface Area: 64 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 78.9±3.0 dyne/cm
Molar Volume: 116.6±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) =  0.77
    Log Kow (Exper. database match) =  1.00
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-006  (Modified Grain method)
    MP  (exp database):  172-173 deg C
    Subcooled liquid VP: 8.04E-005 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):  9561
       log Kow used: 1.00 (expkow database)
       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 :   4.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (exp database)
  Log Kaw used:  -10.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6713
   Biowin2 (Non-Linear Model)     :   0.6757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8452  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0963
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.0107 Pa (8.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.0219 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7552 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  636.2
      Log Koc:  2.804 

 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: 1.00 (expkow database)

 Volatilization from Water:
    Henry LC:  4.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+009  hours   (7.458E+007 days)
    Half-Life from Model Lake : 1.953E+010  hours   (8.136E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.59e-006       5.87         1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 610 hr




                    

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