ChemSpider 2D Image | N-(4-Anilino-6-quinazolinyl)acrylamide | C17H14N4O

N-(4-Anilino-6-quinazolinyl)acrylamide

  • Molecular FormulaC17H14N4O
  • Average mass290.319 Da
  • Monoisotopic mass290.116760 Da
  • ChemSpider ID8577394

More details:

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

2-Propenamide, N-[4-(phenylamino)-6-quinazolinyl]- [ACD/Index Name]
N-(4-Anilino-6-chinazolinyl)acrylamid [German] [ACD/IUPAC Name]
N-(4-Anilino-6-quinazolinyl)acrylamide [ACD/IUPAC Name]
N-(4-Anilino-6-quinazolinyl)acrylamide [French] [ACD/IUPAC Name]
N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
4[phenyl-amino]-6-acrylamido-quinazoline
N-(4-(Phenylamino)quinazolin-6-yl)acrylamide
N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide

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

nchembio866-comp4 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.3±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.0±29.6 °C
Index of Refraction: 1.732
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 23.19
ACD/KOC (pH 5.5): 247.02
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.05
ACD/KOC (pH 7.4): 671.55
Polar Surface Area: 67 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 220.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-008 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):  48.01
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  634.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -14.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7138
   Biowin2 (Non-Linear Model)     :   0.8130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0901
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8709
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 17.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  1.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.6307 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.682 Min
   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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6175
      Log Koc:  3.791 

 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 = 1.522 (BCF = 33.24)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.969E+013  hours   (1.237E+012 days)
    Half-Life from Model Lake : 3.239E+014  hours   (1.35E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.55e-008       0.884        1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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