Found 67 results

Search term: MF = 'C_{22}H_{15}Cl_{2}NO'
ChemSpider 2D Image | (4E)-N,2-Bis(4-chlorophenyl)-6-methyl-4H-chromen-4-imine | C22H15Cl2NO

(4E)-N,2-Bis(4-chlorophenyl)-6-methyl-4H-chromen-4-imine

  • Molecular FormulaC22H15Cl2NO
  • Average mass380.267 Da
  • Monoisotopic mass379.053070 Da
  • ChemSpider ID1675578

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-N,2-Bis(4-chlorophenyl)-6-methyl-4H-chromen-4-imine [ACD/IUPAC Name]
(4E)-N,2-Bis(4-chlorophényl)-6-méthyl-4H-chromén-4-imine [French] [ACD/IUPAC Name]
(4E)-N,2-Bis(4-chlorphenyl)-6-methyl-4H-chromen-4-imin [German] [ACD/IUPAC Name]
4-Chloro-N-[(4E)-2-(4-chlorophenyl)-6-methyl-4H-chromen-4-ylidene]aniline
Benzenamine, 4-chloro-N-[(4E)-2-(4-chlorophenyl)-6-methyl-4H-1-benzopyran-4-ylidene]- [ACD/Index Name]
(E)-4-chloro-N-(2-(4-chlorophenyl)-6-methyl-4H-chromen-4-ylidene)aniline
2-(4-chlorophenyl)-4-[(4-chlorophenyl)azamethylene]-6-methylchromene
854003-25-1 [RN]

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

ZINC02887269 [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: 497.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 254.7±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101946.16
ACD/KOC (pH 5.5): 133677.00
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 102366.21
ACD/KOC (pH 7.4): 134227.78
Polar Surface Area: 22 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 301.5±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.001048
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005627 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.833E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3882
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8126  (months      )
   Biowin4 (Primary Survey Model) :   2.9770  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0736
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2855
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4545 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.673E+006
      Log Koc:  6.670 

 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 = 3.833 (BCF = 6802)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2089  hours   (87.05 days)
    Half-Life from Model Lake : 2.296E+004  hours   (956.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0112          1.17         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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