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Search term: MF = 'C_{20}H_{14}N_{4}O_{3}'
ChemSpider 2D Image | 3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]phenol | C20H14N4O3

3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]phenol

  • Molecular FormulaC20H14N4O3
  • Average mass358.350 Da
  • Monoisotopic mass358.106598 Da
  • ChemSpider ID1003543

More details:

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

3-{[2-(4-Nitrophenyl)-4-chinazolinyl]amino}phenol [German] [ACD/IUPAC Name]
3-{[2-(4-Nitrophényl)-4-quinazolinyl]amino}phénol [French] [ACD/IUPAC Name]
Phenol, 3-[[2-(4-nitrophenyl)-4-quinazolinyl]amino]- [ACD/Index Name]
3-[[2-(4-nitrophenyl)quinazolin-4-yl]amino]phenol
3-[2-(4-Nitro-phenyl)-quinazolin-4-ylamino]-phenol
3-{[2-(4-nitrophenyl)-4-quinazolinyl]amino}phenol [ACD/IUPAC Name]
3-{[2-(4-nitrophenyl)quinazolin-4-yl]amino}phenol
432500-27-1 [RN]
AGN-PC-0K1RFU
CHEMBL1523597
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_009745 [DBID]
ZINC00949086 [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: 499.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 255.9±28.7 °C
    Index of Refraction: 1.752
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 540.92
    ACD/KOC (pH 5.5): 3052.19
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 596.66
    ACD/KOC (pH 7.4): 3366.69
    Polar Surface Area: 104 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 251.6±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-013  (Modified Grain method)
    Subcooled liquid VP: 6.44E-011 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):  0.6118
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -16.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1540
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1591  (months      )
   Biowin4 (Primary Survey Model) :   3.1536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5364
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7202
 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):  8.59E-009 Pa (6.44E-011 mm Hg)
  Log Koa (Koawin est  ): 20.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  349 
       Octanol/air (Koa) model:  5.07E+007 
   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 = 220.0619 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.636E+005
      Log Koc:  5.214 

 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 = 2.514 (BCF = 326.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.333E+014  hours   (2.639E+013 days)
    Half-Life from Model Lake : 6.909E+015  hours   (2.879E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.79e-007       1.17         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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