ChemSpider 2D Image | 3-[(2Z)-2-(2-Butanylidene)hydrazino]-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine | C13H22N4

3-[(2Z)-2-(2-Butanylidene)hydrazino]-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine

  • Molecular FormulaC13H22N4
  • Average mass234.341 Da
  • Monoisotopic mass234.184448 Da
  • ChemSpider ID7852613
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Butanone, 2-(3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin-3-yl)hydrazone, (2Z)- [ACD/Index Name]
3-[(2Z)-2-(2-Butanyliden)hydrazino]-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin [German] [ACD/IUPAC Name]
3-[(2Z)-2-(2-Butanylidene)hydrazino]-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine [ACD/IUPAC Name]
3-[(2Z)-2-(2-Butanylidène)hydrazino]-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine [French] [ACD/IUPAC Name]
148975-02-4 [RN]
3-(N(1)-(Isobutylidene))hydrazinocycloheptyl(1,2-c)pyridazine
Ibuhchp

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.2±30.7 °C
Index of Refraction: 1.601
Molar Refractivity: 69.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.51
ACD/KOC (pH 5.5): 179.14
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.29
ACD/KOC (pH 7.4): 209.57
Polar Surface Area: 49 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 202.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-006  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  10.91
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.900E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -3.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1825
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0688
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 7.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  1.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.000812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 388.9750 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.798 Min
   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): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.082E+004
      Log Koc:  4.784 

 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 = 2.385 (BCF = 242.8)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      149.7  hours   (6.238 days)
    Half-Life from Model Lake :       1762  hours   (73.4 days)

 Removal In Wastewater Treatment:
    Total removal:              30.72  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.16  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0255          0.561        1000       
   Water     16.7            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  4.03            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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