ChemSpider 2D Image | 5-(9-Anthryl)-2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline | C26H21N3

5-(9-Anthryl)-2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID18342210

More details:






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

5-(9-Anthryl)-2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]chinazolin [German] [ACD/IUPAC Name]
5-(9-Anthryl)-2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline [ACD/IUPAC Name]
5-(9-Anthryl)-2,7-diméthyl-5,6-dihydropyrazolo[1,5-c]quinazoline [French] [ACD/IUPAC Name]
Pyrazolo[1,5-c]quinazoline, 5-(9-anthracenyl)-5,6-dihydro-2,7-dimethyl- [ACD/Index Name]
5-(anthracen-9-yl)-2,7-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline
5-anthracen-9-yl-2,7-dimethyl-3,5-dihydropyrazolo[1,5-c]quinazoline
667873-61-2 [RN]
AC1NXHUW
MCULE-5141680842
MolPort-002-836-616

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

AO-081/41699042 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.6±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19754.94
ACD/KOC (pH 5.5): 41329.81
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19781.40
ACD/KOC (pH 7.4): 41385.16
Polar Surface Area: 30 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 298.3±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.75E-010 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):  0.001784
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00164 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -10.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4444
   Biowin2 (Non-Linear Model)     :   0.0441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0848  (months      )
   Biowin4 (Primary Survey Model) :   3.0606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3826
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3928
 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):  5E-008 Pa (3.75E-010 mm Hg)
  Log Koa (Koawin est  ): 16.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60 
       Octanol/air (Koa) model:  6.22E+003 
   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 = 313.2126 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.587 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.039E+006
      Log Koc:  6.309 

 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 = 4.057 (BCF = 1.14e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.771E+008  hours   (3.238E+007 days)
    Half-Life from Model Lake : 8.477E+009  hours   (3.532E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00564         0.82         1000       
   Water     2.32            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 4.51e+003 hr




                    

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