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Search term: MF = 'C_{20}H_{14}ClN_{3}O'
ChemSpider 2D Image | 2-{4-[(2-Chlorophenyl)amino]-2-quinazolinyl}phenol | C20H14ClN3O

2-{4-[(2-Chlorophenyl)amino]-2-quinazolinyl}phenol

  • Molecular FormulaC20H14ClN3O
  • Average mass347.798 Da
  • Monoisotopic mass347.082550 Da
  • ChemSpider ID10840582

More details:

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

2-{4-[(2-Chlorophenyl)amino]-2-quinazolinyl}phenol [ACD/IUPAC Name]
2-{4-[(2-Chlorophényl)amino]-2-quinazolinyl}phénol [French] [ACD/IUPAC Name]
2-{4-[(2-Chlorophenyl)amino]quinazolin-2-yl}phenol
2-{4-[(2-Chlorphenyl)amino]-2-chinazolinyl}phenol [German] [ACD/IUPAC Name]
phenol, 2-[(4E)-4-[(2-chlorophenyl)imino]-3,4-dihydro-2-quinazolinyl]-
Phenol, 2-[4-[(2-chlorophenyl)amino]-2-quinazolinyl]- [ACD/Index Name]
2-(4-((2-chlorophenyl)imino)-3,4-dihydroquinazolin-2-yl)phenol
2-[4-(2-Chloro-phenylimino)-3,4-dihydro-quinazolin-2-yl]-phenol
2-{(4E)-4-[(2-chlorophenyl)imino]-3,4-dihydroquinazolin-2-yl}phenol
380472-89-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 441.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 221.0±28.7 °C
    Index of Refraction: 1.735
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2827.36
    ACD/KOC (pH 5.5): 9862.76
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2111.39
    ACD/KOC (pH 7.4): 7365.21
    Polar Surface Area: 58 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 251.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-012  (Modified Grain method)
    Subcooled liquid VP: 6.9E-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):  6.34
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.609E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -13.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2816
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1454  (months      )
   Biowin4 (Primary Survey Model) :   3.1119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3113
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9084
 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):  9.2E-008 Pa (6.9E-010 mm Hg)
  Log Koa (Koawin est  ): 18.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  2.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4633 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.394E+005
      Log Koc:  5.379 

 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 = 2.531 (BCF = 339.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.319E+012  hours   (1.383E+011 days)
    Half-Life from Model Lake : 3.621E+013  hours   (1.509E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       2.88e-006       2.81         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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