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ChemSpider 2D Image | N-(4-Butoxyphenyl)-4-quinazolinamine | C18H19N3O

N-(4-Butoxyphenyl)-4-quinazolinamine

  • Molecular FormulaC18H19N3O
  • Average mass293.363 Da
  • Monoisotopic mass293.152802 Da
  • ChemSpider ID1274685

More details:

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

4-Quinazolinamine, N-(4-butoxyphenyl)- [ACD/Index Name]
N-(4-Butoxyphenyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(4-Butoxyphenyl)-4-quinazolinamine [ACD/IUPAC Name]
N-(4-Butoxyphényl)-4-quinazolinamine [French] [ACD/IUPAC Name]

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

EU-0077649 [DBID]
ZINC01773070 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.8±24.6 °C
Index of Refraction: 1.643
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 903.58
ACD/KOC (pH 5.5): 4256.40
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1134.02
ACD/KOC (pH 7.4): 5341.87
Polar Surface Area: 47 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 249.6±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-006 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):  0.7524
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.626E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6145
   Biowin2 (Non-Linear Model)     :   0.7365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4419
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  74.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.4403 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.607 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.036E+004
      Log Koc:  4.015 

 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 = 3.133 (BCF = 1359)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+008  hours   (5.434E+006 days)
    Half-Life from Model Lake : 1.423E+009  hours   (5.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       8.53e-005       0.887        1000       
   Water     8.24            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 2.23e+003 hr

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