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Search term: MF = 'C_{21}H_{16}Cl_{2}N_{2}'
ChemSpider 2D Image | 6,6'-Methylenebis(2-chloro-4-methylquinoline) | C21H16Cl2N2

6,6'-Methylenebis(2-chloro-4-methylquinoline)

  • Molecular FormulaC21H16Cl2N2
  • Average mass367.271 Da
  • Monoisotopic mass366.069061 Da
  • ChemSpider ID236448

More details:

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

2-chloro-6-((2-chloro-4-methyl-6-quinolinyl)methyl)-4-methylquinoline
6,6'-Methylenbis(2-chlor-4-methylchinolin) [German] [ACD/IUPAC Name]
6,6'-Méthylènebis(2-chloro-4-méthylquinoléine) [French] [ACD/IUPAC Name]
6,6'-Methylenebis(2-chloro-4-methylquinoline) [ACD/IUPAC Name]
Quinoline, 6,6'-methylenebis[2-chloro-4-methyl- [ACD/Index Name]

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

NCGC00014105 [DBID]
NCI60_000227 [DBID]
NCIStruc1_001523 [DBID]
NCIStruc2_001146 [DBID]
NSC109451 [DBID]
NSC-109451 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 315.6±14.3 °C
Index of Refraction: 1.689
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26495.12
ACD/KOC (pH 5.5): 51012.93
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26496.54
ACD/KOC (pH 7.4): 51015.67
Polar Surface Area: 26 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 280.0±3.0 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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.56E-008 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):  0.0007192
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -6.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3719
   Biowin2 (Non-Linear Model)     :   0.0109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7498  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2752
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5972
 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):  4.75E-006 Pa (3.56E-008 mm Hg)
  Log Koa (Koawin est  ): 12.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9324 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.984E+006
      Log Koc:  6.999 

 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 = 4.458 (BCF = 2.869e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.369E+004  hours   (2237 days)
    Half-Life from Model Lake : 5.859E+005  hours   (2.441E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.0222          7.56         1000       
   Water     0.877           4.32e+003    1000       
   Soil      45.2            8.64e+003    1000       
   Sediment  53.9            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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