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ChemSpider 2D Image | 6-Bromo-N-propyl-4-quinazolinamine | C11H12BrN3

6-Bromo-N-propyl-4-quinazolinamine

  • Molecular FormulaC11H12BrN3
  • Average mass266.137 Da
  • Monoisotopic mass265.021454 Da
  • ChemSpider ID1277620

More details:

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

4-Quinazolinamine, 6-bromo-N-propyl- [ACD/Index Name]
6-Brom-N-propyl-4-chinazolinamin [German] [ACD/IUPAC Name]
6-Bromo-N-propyl-4-quinazolinamine [ACD/IUPAC Name]
6-Bromo-N-propyl-4-quinazolinamine [French] [ACD/IUPAC Name]
6-Bromo-N-propylquinazolin-4-amine
(6-bromoquinazolin-4-yl)propylamine
433955-65-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449571/
MFCD02968326

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

ZINC01778621 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 389.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.3±23.7 °C
Index of Refraction: 1.671
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 31.44
ACD/KOC (pH 5.5): 221.95
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 249.37
ACD/KOC (pH 7.4): 1760.16
Polar Surface Area: 38 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 178.7±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-006  (Modified Grain method)
    Subcooled liquid VP: 9.78E-005 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):  15.32
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2570.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2768
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0616
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1490
 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):  0.013 Pa (9.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00824 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0862 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2633
      Log Koc:  3.421 

 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 = 2.094 (BCF = 124)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.162E+006  hours   (2.568E+005 days)
    Half-Life from Model Lake : 6.722E+007  hours   (2.801E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00115         15           1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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