ChemSpider 2D Image | 2-Cyclohexyl-1,3,4-trimethyl-8-phenyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine | C24H27N3

2-Cyclohexyl-1,3,4-trimethyl-8-phenyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine

  • Molecular FormulaC24H27N3
  • Average mass357.491 Da
  • Monoisotopic mass357.220490 Da
  • ChemSpider ID1529996

More details:

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

2-Cyclohexyl-1,3,4-trimethyl-8-phenyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazin [German] [ACD/IUPAC Name]
2-Cyclohexyl-1,3,4-trimethyl-8-phenyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine [ACD/IUPAC Name]
2-Cyclohexyl-1,3,4-triméthyl-8-phényl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine [French] [ACD/IUPAC Name]
2H-Dipyrrolo[1,2-b:3',4'-d]pyridazine, 2-cyclohexyl-1,3,4-trimethyl-8-phenyl- [ACD/Index Name]
2-Cyclohexyl-1,3,4-trimethyl-7-phenyl-2H-2,5,5a-triaza-as-indacene
2-cyclohexyl-1,3,4-trimethyl-8-phenyldipyrrolo[1,3-c:2',3'-e]pyridazine
848727-67-3 [RN]

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

ZINC02428831 [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: 1.661
    Molar Refractivity: 110.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.10
    ACD/LogD (pH 5.5): 6.08
    ACD/BCF (pH 5.5): 21485.54
    ACD/KOC (pH 5.5): 37511.41
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 37040.79
    ACD/KOC (pH 7.4): 64669.21
    Polar Surface Area: 22 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 299.9±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  8.751e-005
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.806E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -9.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8694
   Biowin2 (Non-Linear Model)     :   0.8119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2066  (months      )
   Biowin4 (Primary Survey Model) :   3.1312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0584
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2897
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 17.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  2.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6290 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.46E+006
      Log Koc:  6.649 

 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 = 3.660 (BCF = 4575)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.582E+007  hours   (3.159E+006 days)
    Half-Life from Model Lake : 8.272E+008  hours   (3.446E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00343         4.17         1000       
   Water     1.19            1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 6.06e+003 hr

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