Found 25 results

Search term: MF = 'C_{24}H_{17}Cl_{2}N_{3}'
ChemSpider 2D Image | 1-(2,4-Dichlorophenyl)-3-(3,4-dimethylphenyl)-1H-pyrazolo[4,3-c]quinoline | C24H17Cl2N3

1-(2,4-Dichlorophenyl)-3-(3,4-dimethylphenyl)-1H-pyrazolo[4,3-c]quinoline

  • Molecular FormulaC24H17Cl2N3
  • Average mass418.318 Da
  • Monoisotopic mass417.079956 Da
  • ChemSpider ID20252392

More details:

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

1-(2,4-Dichlorophényl)-3-(3,4-diméthylphényl)-1H-pyrazolo[4,3-c]quinoléine [French] [ACD/IUPAC Name]
1-(2,4-Dichlorophenyl)-3-(3,4-dimethylphenyl)-1H-pyrazolo[4,3-c]quinoline [ACD/IUPAC Name]
1-(2,4-Dichlorphenyl)-3-(3,4-dimethylphenyl)-1H-pyrazolo[4,3-c]chinolin [German] [ACD/IUPAC Name]
1H-Pyrazolo[4,3-c]quinoline, 1-(2,4-dichlorophenyl)-3-(3,4-dimethylphenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.2±30.1 °C
Index of Refraction: 1.687
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 32126.79
ACD/KOC (pH 5.5): 49396.10
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57868.29
ACD/KOC (pH 7.4): 88974.59
Polar Surface Area: 31 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 313.2±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-013  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  0.0001075
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.521E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -12.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2929
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3467
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7617
 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):  3.28E-008 Pa (2.46E-010 mm Hg)
  Log Koa (Koawin est  ): 19.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.5 
       Octanol/air (Koa) model:  1.39E+007 
   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 =  15.2761 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.402 Hrs
   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    :  1.305E+007
      Log Koc:  7.116 

 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 = 4.405 (BCF = 2.54e+004)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+011  hours   (5.809E+009 days)
    Half-Life from Model Lake : 1.521E+012  hours   (6.337E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       4.79e-005       16.8         1000       
   Water     0.623           4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  46.3            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

Click to predict properties on the Chemicalize site


Advertisement