ChemSpider 2D Image | BUDRALAZINE | C14H16N4

BUDRALAZINE

  • Molecular FormulaC14H16N4
  • Average mass240.304 Da
  • Monoisotopic mass240.137497 Da
  • ChemSpider ID4925205
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(2-(1,3-Dimethyl-2-butenylidene)hydrazino)phthalazine
1(2H)-Phthalazinone, 2-[(1E)-1,3-dimethyl-2-buten-1-ylidene]hydrazone, (1Z)- [ACD/Index Name]
1-[(2E)-2-(4-Methyl-3-penten-2-yliden)hydrazino]phthalazin [German] [ACD/IUPAC Name]
1-[(2E)-2-(4-Méthyl-3-pentén-2-ylidène)hydrazino]phtalazine [French] [ACD/IUPAC Name]
1-[(2E)-2-(4-Methyl-3-penten-2-ylidene)hydrazino]phthalazine [ACD/IUPAC Name]
1-[(2E)-2-(4-Methylpent-3-en-2-ylidene)hydrazino]phthalazine
1-[(2E)-2-(4-methylpent-3-en-2-ylidene)hydrazinyl]phthalazine
3-penten-2-one, 4-methyl-, 2-(1-phthalazinyl)hydrazone, (2E)-
BUDRALAZINE
(1E)-1-[(E)-2-(4-METHYLPENT-3-EN-2-YLIDENE)HYDRAZIN-1-YLIDENE]-2H-PHTHALAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01997 [DBID]
DJ 1461 [DBID]
DJ-1461 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 392.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±23.2 °C
Index of Refraction: 1.593
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 28.90
ACD/KOC (pH 5.5): 177.48
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 368.92
ACD/KOC (pH 7.4): 2265.51
Polar Surface Area: 49 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 217.2±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  23.46
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  611.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.817E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6331
   Biowin2 (Non-Linear Model)     :   0.4004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0457
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0467
 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):  0.000567 Pa (4.25E-006 mm Hg)
  Log Koa (Koawin est  ): 10.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00529 
       Octanol/air (Koa) model:  0.0202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0945 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.843E+004
      Log Koc:  4.266 

 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 = 2.056 (BCF = 113.8)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.032E+005  hours   (3.347E+004 days)
    Half-Life from Model Lake : 8.762E+006  hours   (3.651E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.00867         1.28         1000       
   Water     12.5            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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