ChemSpider 2D Image | 7-Chloro-4-{(2E)-2-[4-(octyloxy)benzylidene]hydrazino}quinoline | C24H28ClN3O

7-Chloro-4-{(2E)-2-[4-(octyloxy)benzylidene]hydrazino}quinoline

  • Molecular FormulaC24H28ClN3O
  • Average mass409.952 Da
  • Monoisotopic mass409.192078 Da
  • ChemSpider ID7936895

  • Double-bond stereo - Double-bond stereo

More details:

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

7-Chlor-4-{(2E)-2-[4-(octyloxy)benzyliden]hydrazino}chinolin [German] [ACD/IUPAC Name]
7-Chloro-4-{(2E)-2-[4-(octyloxy)benzylidène]hydrazino}quinoléine [French] [ACD/IUPAC Name]
7-Chloro-4-{(2E)-2-[4-(octyloxy)benzylidene]hydrazino}quinoline [ACD/IUPAC Name]
Benzaldehyde, 4-(octyloxy)-, 2-(7-chloro-4-quinolinyl)hydrazone [ACD/Index Name]
7-CHLORO-4-[(E)-2-{[4-(OCTYLOXY)PHENYL]METHYLIDENE}HYDRAZIN-1-YL]QUINOLINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.9±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 120.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.21
ACD/LogD (pH 5.5): 7.97
ACD/BCF (pH 5.5): 514178.53
ACD/KOC (pH 5.5): 311642.13
ACD/LogD (pH 7.4): 8.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 899005.88
Polar Surface Area: 47 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 362.3±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-011  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  0.001019
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -9.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6103
   Biowin2 (Non-Linear Model)     :   0.3238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1044
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4293
 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):  1.09E-006 Pa (8.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  1.16E+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 =  77.2880 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.645E+007
      Log Koc:  7.562 

 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 = 2.607 (BCF = 404.6)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.099E+007  hours   (2.958E+006 days)
    Half-Life from Model Lake : 7.744E+008  hours   (3.227E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00736         3.32         1000       
   Water     1.7             900          1000       
   Soil      38.6            1.8e+003     1000       
   Sediment  59.7            8.1e+003     0          
     Persistence Time: 3.88e+003 hr

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