ChemSpider 2D Image | 4-((3-Bromophenyl)amino)quinazoline-6,7-diol | C14H10BrN3O2

4-((3-Bromophenyl)amino)quinazoline-6,7-diol

  • Molecular FormulaC14H10BrN3O2
  • Average mass332.152 Da
  • Monoisotopic mass330.995636 Da
  • ChemSpider ID10762177

More details:

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

169205-86-1 [RN]
4-((3-Bromophenyl)amino)quinazoline-6,7-diol
4-[(3-Bromophenyl)amino]-6,7-quinazolinediol [ACD/IUPAC Name]
4-[(3-Bromophényl)amino]-6,7-quinazolinediol [French] [ACD/IUPAC Name]
4-[(3-bromophenyl)amino]quinazoline-6,7-diol
4-[(3-Bromphenyl)amino]-6,7-chinazolindiol [German] [ACD/IUPAC Name]
6,7-quinazolinediol, 4-[(3-bromophenyl)amino]- [ACD/Index Name]
[169205-86-1] [RN]
4-(3-bromophenylamino)quinazoline-6,7-diol
4-(3-Bromo-phenylamino)-quinazoline-6,7-diol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 522.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 269.9±30.1 °C
Index of Refraction: 1.804
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 36.61
ACD/KOC (pH 5.5): 319.86
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 23.65
ACD/KOC (pH 7.4): 206.62
Polar Surface Area: 78 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 84.5±3.0 dyne/cm
Molar Volume: 189.1±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  41.25
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.789E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -17.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4769
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0810
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0517
 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):  4.31E-007 Pa (3.23E-009 mm Hg)
  Log Koa (Koawin est  ): 20.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97 
       Octanol/air (Koa) model:  5.6E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.5371 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.325 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+004
      Log Koc:  4.002 

 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 = 1.882 (BCF = 76.23)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.446E+015  hours   (1.853E+014 days)
    Half-Life from Model Lake :  4.85E+016  hours   (2.021E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       6.55e-010       0.877        1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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