ChemSpider 2D Image | 3-(2-Isopropylidenehydrazino)-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine | C12H20N4

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

  • Molecular FormulaC12H20N4
  • Average mass220.314 Da
  • Monoisotopic mass220.168793 Da
  • ChemSpider ID167015

More details:






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

2-Propanone, 2-(3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin-3-yl)hydrazone [ACD/Index Name]
3-(2-Isopropylidenehydrazino)-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine [ACD/IUPAC Name]
3-(2-Isopropylidènehydrazino)-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine [French] [ACD/IUPAC Name]
3-(2-Isopropylidenhydrazino)-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin [German] [ACD/IUPAC Name]
148975-01-3 [RN]
17831-70-8 [RN]
3-(N(1)-(Isopropylidene))hydrazinocycloheptyl(1,2-c)pyridazine
3-[2-(propan-2-ylidene)hydrazinyl]-3,5,6,7,8,9-hexahydro-2h-cyclohepta[c]pyridazine
Iprhchp

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 176.2±30.7 °C
Index of Refraction: 1.612
Molar Refractivity: 64.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.39
ACD/KOC (pH 5.5): 95.86
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 112.14
Polar Surface Area: 49 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 185.9±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-006  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  34.09
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.713E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6427
   Biowin2 (Non-Linear Model)     :   0.4701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1748
   Biowin6 (MITI Non-Linear Model):   0.0621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0428
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.4216 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.520 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): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.62E+004
      Log Koc:  4.418 

 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 = 2.007 (BCF = 101.7)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.204E+004  hours   (1335 days)
    Half-Life from Model Lake : 3.496E+005  hours   (1.457E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.50  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0255          0.648        1000       
   Water     17.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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