Found 84 results

Search term: MF = 'C_{22}H_{18}Cl_{2}N_{4}'
ChemSpider 2D Image | N'-[2-(2,4-Dichlorophenyl)-4-quinazolinyl]-N,N-dimethyl-1,4-benzenediamine | C22H18Cl2N4

N'-[2-(2,4-Dichlorophenyl)-4-quinazolinyl]-N,N-dimethyl-1,4-benzenediamine

  • Molecular FormulaC22H18Cl2N4
  • Average mass409.311 Da
  • Monoisotopic mass408.090851 Da
  • ChemSpider ID1274654

More details:

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

1,4-Benzenediamine, N4-[2-(2,4-dichlorophenyl)-4-quinazolinyl]-N1,N1-dimethyl- [ACD/Index Name]
N'-[2-(2,4-Dichlorophenyl)-4-quinazolinyl]-N,N-dimethyl-1,4-benzenediamine [ACD/IUPAC Name]
N'-[2-(2,4-Dichlorophényl)-4-quinazolinyl]-N,N-diméthyl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N'-[2-(2,4-Dichlorphenyl)-4-chinazolinyl]-N,N-dimethyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]

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

ZINC01773027 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 500.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±30.1 °C
Index of Refraction: 1.709
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 4862.96
ACD/KOC (pH 5.5): 12476.26
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9538.51
ACD/KOC (pH 7.4): 24471.73
Polar Surface Area: 41 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 303.2±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.03306
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -11.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2512
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4917  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5301  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5300
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  9.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2868 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.538E+005
      Log Koc:  5.815 

 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 = 3.726 (BCF = 5322)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+010  hours   (1.327E+009 days)
    Half-Life from Model Lake : 3.474E+011  hours   (1.447E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       2.81e-005       1.19         1000       
   Water     1.54            4.32e+003    1000       
   Soil      65.1            8.64e+003    1000       
   Sediment  33.3            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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