ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-ylmethyl)-8-(4-bromophenyl)-1,3,4-trimethyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine | C26H22BrN3O2

2-(1,3-Benzodioxol-5-ylmethyl)-8-(4-bromophenyl)-1,3,4-trimethyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine

  • Molecular FormulaC26H22BrN3O2
  • Average mass488.376 Da
  • Monoisotopic mass487.089539 Da
  • ChemSpider ID4206846

More details:

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

2-(1,3-Benzodioxol-5-ylmethyl)-8-(4-bromophenyl)-1,3,4-trimethyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylméthyl)-8-(4-bromophényl)-1,3,4-triméthyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine [French] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-ylmethyl)-8-(4-bromphenyl)-1,3,4-trimethyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazin [German] [ACD/IUPAC Name]
2H-Dipyrrolo[1,2-b:3',4'-d]pyridazine, 2-(1,3-benzodioxol-5-ylmethyl)-8-(4-bromophenyl)-1,3,4-trimethyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 127.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 40665.20
ACD/KOC (pH 5.5): 64812.58
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51348.07
ACD/KOC (pH 7.4): 81839.04
Polar Surface Area: 41 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 328.9±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.15E-011 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):  9.425e-005
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054131 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.818E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -11.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1260
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7645  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3097
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6809
 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):  5.53E-009 Pa (4.15E-011 mm Hg)
  Log Koa (Koawin est  ): 18.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  542 
       Octanol/air (Koa) model:  8.61E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.6301 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.477 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.411E+005
      Log Koc:  5.150 

 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 = 4.570 (BCF = 3.716e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+010  hours   (1.119E+009 days)
    Half-Life from Model Lake : 2.928E+011  hours   (1.22E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00109         0.635        1000       
   Water     0.765           4.32e+003    1000       
   Soil      49              8.64e+003    1000       
   Sediment  50.2            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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