ChemSpider 2D Image | 4-[(6-Bromo-4-quinazolinyl)amino]phenol | C14H10BrN3O

4-[(6-Bromo-4-quinazolinyl)amino]phenol

  • Molecular FormulaC14H10BrN3O
  • Average mass316.153 Da
  • Monoisotopic mass315.000702 Da
  • ChemSpider ID618705

More details:






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

4-[(6-Brom-4-chinazolinyl)amino]phenol [German] [ACD/IUPAC Name]
4-[(6-Bromo-4-quinazolinyl)amino]phenol [ACD/IUPAC Name]
4-[(6-Bromo-4-quinazolinyl)amino]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(6-bromo-4-quinazolinyl)amino]- [ACD/Index Name]
118744-96-0 [RN]
4-[(6-bromoquinazolin-4-yl)amino]phenol
C14H10BrN3O

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

EU-0079560 [DBID]
ZINC00099114 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 463.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 234.1±25.9 °C
Index of Refraction: 1.770
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 116.21
ACD/KOC (pH 5.5): 800.90
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.02
ACD/KOC (pH 7.4): 2005.75
Polar Surface Area: 58 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 190.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  10.47
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3688
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1694  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0894
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1245
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 16.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  7.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4599 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6082
      Log Koc:  3.784 

 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 = 1.982 (BCF = 95.85)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.526E+011  hours   (1.886E+010 days)
    Half-Life from Model Lake : 4.938E+012  hours   (2.057E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.39e-007       2.32         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.804           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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