ChemSpider 2D Image | TCMDC-124889 | C18H14ClN5O

TCMDC-124889

  • Molecular FormulaC18H14ClN5O
  • Average mass351.790 Da
  • Monoisotopic mass351.088684 Da
  • ChemSpider ID7910405

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Chloro-3-[(E)-(1,3-dihydro-2H-benzimidazol-2-ylidenehydrazono)methyl]-7-methoxyquinoline
3-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-2-chlor-7-methoxychinolin [German] [ACD/IUPAC Name]
3-[(E)-(1H-Benzimidazol-2-ylhydrazono)méthyl]-2-chloro-7-méthoxyquinoléine [French] [ACD/IUPAC Name]
3-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]-2-chloro-7-methoxyquinoline [ACD/IUPAC Name]
3-quinolinecarboxaldehyde, 2-chloro-7-methoxy-, 2-(1,3-dihydro-2H-benzimidazol-2-ylidene)hydrazone
3-Quinolinecarboxaldehyde, 2-chloro-7-methoxy-, 2-(1H-benzimidazol-2-yl)hydrazone [ACD/Index Name]
TCMDC-124889
1620054-70-7 [RN]
2-chloro-3-[(E)-(1,3-dihydro-2H-benzimidazol-2-ylidenehydrazinylidene)methyl]-7-methoxyquinoline
N-(2-Chloro-7-methoxy-quinolin-3-ylmethylene)-N'-(1,3-dihydro-benzoimidazol-2-ylidene)-hydrazine
More...
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.653034915 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point: 599.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.5±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 59.67
ACD/KOC (pH 5.5): 333.49
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 554.86
ACD/KOC (pH 7.4): 3101.30
Polar Surface Area: 75 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 246.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  0.6894
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -12.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5296
   Biowin2 (Non-Linear Model)     :   0.1475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1570  (months      )
   Biowin4 (Primary Survey Model) :   3.2520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0767
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1981
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 15.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  1.27E+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 = 202.7696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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    :  3.276E+005
      Log Koc:  5.515 

 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 = 1.854 (BCF = 71.46)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+011  hours   (4.627E+009 days)
    Half-Life from Model Lake : 1.211E+012  hours   (5.047E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000441        1.27         1000       
   Water     9.65            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.528           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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