ChemSpider 2D Image | PD168393 | C17H13BrN4O

PD168393

  • Molecular FormulaC17H13BrN4O
  • Average mass369.215 Da
  • Monoisotopic mass368.027252 Da
  • ChemSpider ID4546

More details:

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

194423-15-9 [RN]
2-Propenamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]- [ACD/Index Name]
3R996Y9T0I
4-[(3-Bromophenyl)amino]-6-acrylamidoquinazoline
MFCD02179207
N-(4-((3-bromophenyl)amino)quinazolin-6-yl)acrylamide
N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-2-propenamide
N-{4-[(3-Bromophenyl)amino]-6-quinazolinyl}acrylamide [ACD/IUPAC Name]
N-{4-[(3-Bromophényl)amino]-6-quinazolinyl}acrylamide [French] [ACD/IUPAC Name]
n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio866-comp2 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. ChEBI CHEBI:131504

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

Density: 1.6±0.1 g/cm3
Boiling Point: 571.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.2±30.1 °C
Index of Refraction: 1.744
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 272.94
ACD/KOC (pH 5.5): 1655.51
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 463.25
ACD/KOC (pH 7.4): 2809.82
Polar Surface Area: 67 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 236.9±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-011  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  2.827
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -15.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4378
   Biowin2 (Non-Linear Model)     :   0.0420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0581  (months      )
   Biowin4 (Primary Survey Model) :   3.2586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1663
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9936
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 19.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  2.7E+006 
   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 = 234.3330 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1E+004
      Log Koc:  4.000 

 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 = 2.207 (BCF = 161)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.396E+013  hours   (3.498E+012 days)
    Half-Life from Model Lake : 9.159E+014  hours   (3.816E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       2.41e-008       1.09         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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