ChemSpider 2D Image | 7-Chloro-4-[2-(1,3-diphenyl-2-propanylidene)hydrazino]quinoline | C24H20ClN3

7-Chloro-4-[2-(1,3-diphenyl-2-propanylidene)hydrazino]quinoline

  • Molecular FormulaC24H20ClN3
  • Average mass385.889 Da
  • Monoisotopic mass385.134583 Da
  • ChemSpider ID2834150

More details:

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

2-Propanone, 1,3-diphenyl-, 2-(7-chloro-4-quinolinyl)hydrazone [ACD/Index Name]
7-Chlor-4-[2-(1,3-diphenyl-2-propanyliden)hydrazino]chinolin [German] [ACD/IUPAC Name]
7-Chloro-4-[2-(1,3-diphényl-2-propanylidène)hydrazino]quinoléine [French] [ACD/IUPAC Name]
7-Chloro-4-[2-(1,3-diphenyl-2-propanylidene)hydrazino]quinoline [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.2±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 9415.84
ACD/KOC (pH 5.5): 18954.15
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22134.44
ACD/KOC (pH 7.4): 44556.74
Polar Surface Area: 37 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 328.1±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-011  (Modified Grain method)
    Subcooled liquid VP: 8.55E-009 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):  0.001972
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7469
   Biowin2 (Non-Linear Model)     :   0.5661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0341  (months      )
   Biowin4 (Primary Survey Model) :   2.9984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4179
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8049
 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):  1.14E-006 Pa (8.55E-009 mm Hg)
  Log Koa (Koawin est  ): 16.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  2.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4615 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.878E+007
      Log Koc:  7.948 

 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 = 4.328 (BCF = 2.13e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+008  hours   (8.65E+006 days)
    Half-Life from Model Lake : 2.265E+009  hours   (9.437E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00179         5.91         1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.12e+003 hr

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