ChemSpider 2D Image | 7-Chloro-4-[(2Z)-2-(5-chloro-2,3-dihydro-1H-inden-1-ylidene)hydrazino]quinoline | C18H13Cl2N3

7-Chloro-4-[(2Z)-2-(5-chloro-2,3-dihydro-1H-inden-1-ylidene)hydrazino]quinoline

  • Molecular FormulaC18H13Cl2N3
  • Average mass342.222 Da
  • Monoisotopic mass341.048645 Da
  • ChemSpider ID5009897

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-inden-1-one, 5-chloro-2,3-dihydro-, 2-(7-chloro-4-quinolinyl)hydrazone, (1Z)-
7-Chlor-4-[(2Z)-2-(5-chlor-2,3-dihydro-1H-inden-1-yliden)hydrazino]chinolin [German] [ACD/IUPAC Name]
7-Chloro-4-[(2Z)-2-(5-chloro-2,3-dihydro-1H-indén-1-ylidène)hydrazino]quinoléine [French] [ACD/IUPAC Name]
7-Chloro-4-[(2Z)-2-(5-chloro-2,3-dihydro-1H-inden-1-ylidene)hydrazino]quinoline
7-CHLORO-N-[(5-CHLORO-2,3-DIHYDROINDEN-1-YLIDENE)AMINO]QUINOLIN-4-AMINE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.9±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 93.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 1667.27
ACD/KOC (pH 5.5): 5390.27
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4059.09
ACD/KOC (pH 7.4): 13122.98
Polar Surface Area: 37 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 241.0±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-009  (Modified Grain method)
    Subcooled liquid VP: 3.64E-007 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):  0.05914
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -7.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2908
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0631  (months      )
   Biowin4 (Primary Survey Model) :   3.0880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1996
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5186
 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):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4161 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.309E+006
      Log Koc:  6.363 

 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 = 3.869 (BCF = 7390)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.253E+006  hours   (1.355E+005 days)
    Half-Life from Model Lake : 3.548E+007  hours   (1.478E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.0031          1.68         1000       
   Water     2.67            1.44e+003    1000       
   Soil      49.6            2.88e+003    1000       
   Sediment  47.7            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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