ChemSpider 2D Image | 6-benzhydryl-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine | C23H23N3

6-benzhydryl-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID2251187

More details:






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

6-(Diphenylmethyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin [German] [ACD/IUPAC Name]
6-(Diphenylmethyl)-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine [ACD/IUPAC Name]
6-(Diphénylméthyl)-1,4,5,7-tétraméthyl-6H-pyrrolo[3,4-d]pyridazine [French] [ACD/IUPAC Name]
6-benzhydryl-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine
6H-Pyrrolo[3,4-d]pyridazine, 6-(diphenylmethyl)-1,4,5,7-tetramethyl- [ACD/Index Name]

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

MLS000538595 [DBID]
SMR000144632 [DBID]
ZINC04870081 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 290.6±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 289.64
ACD/KOC (pH 5.5): 962.39
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3341.74
ACD/KOC (pH 7.4): 11103.46
Polar Surface Area: 31 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 305.4±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.04474
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.546E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -8.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0598
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1892  (months      )
   Biowin4 (Primary Survey Model) :   3.0908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0654
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1359
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  74.1 
   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 = 211.7359 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.259E+006
      Log Koc:  6.354 

 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 = 3.982 (BCF = 9595)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+007  hours   (4.633E+005 days)
    Half-Life from Model Lake : 1.213E+008  hours   (5.054E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00957         1.21         1000       
   Water     2.59            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 4.28e+003 hr




                    

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