ChemSpider 2D Image | 2H-dipyrrolo[1,2-b:3',4'-d]pyridazine, 2-cyclohexyl-1,3,4,8-tetramethyl- | C19H25N3

2H-dipyrrolo[1,2-b:3',4'-d]pyridazine, 2-cyclohexyl-1,3,4,8-tetramethyl-

  • Molecular FormulaC19H25N3
  • Average mass295.422 Da
  • Monoisotopic mass295.204834 Da
  • ChemSpider ID821763

More details:

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

2H-dipyrrolo[1,2-b:3',4'-d]pyridazine, 2-cyclohexyl-1,3,4,8-tetramethyl-
2-Cyclohexyl-1,3,4,7-tetramethyl-2H-2,5,5a-triaza-as-indacene
2-cyclohexyl-1,3,4,8-tetramethyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine
2-cyclohexyl-1,3,4,8-tetramethyldipyrrolo[1,2-c:2',3'-e]pyridazine
695174-43-7 [RN]

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

ChemDiv3_006497 [DBID]
ZINC00543048 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 90.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 1624.61
    ACD/KOC (pH 5.5): 4906.08
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5280.58
    ACD/KOC (pH 7.4): 15946.57
    Polar Surface Area: 22 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 247.2±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.00224
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.855E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -8.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8256
   Biowin2 (Non-Linear Model)     :   0.7544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.1474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1266
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4025
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 14.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3548 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.912E+005
      Log Koc:  5.282 

 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 = 4.399 (BCF = 2.508e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.792E+006  hours   (1.997E+005 days)
    Half-Life from Model Lake : 5.228E+007  hours   (2.178E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.000787        2.94         1000       
   Water     1.5             1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 5.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement