ChemSpider 2D Image | N-(2-Furylmethyl)-2-(4-methylphenyl)-4-quinazolinamine | C20H17N3O

N-(2-Furylmethyl)-2-(4-methylphenyl)-4-quinazolinamine

  • Molecular FormulaC20H17N3O
  • Average mass315.368 Da
  • Monoisotopic mass315.137177 Da
  • ChemSpider ID700429

More details:

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

4-Quinazolinamine, N-(2-furanylmethyl)-2-(4-methylphenyl)- [ACD/Index Name]
N-(2-Furylmethyl)-2-(4-methylphenyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(4-methylphenyl)-4-quinazolinamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(4-méthylphényl)-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(4-methylphenyl)quinazolin-4-amine
(2-furylmethyl)[2-(4-methylphenyl)quinazolin-4-yl]amine
384800-96-8 [RN]
N-(furan-2-ylmethyl)-2-(4-methylphenyl)quinazolin-4-amine

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

EU-0079060 [DBID]
MLS000677092 [DBID]
SMR000270910 [DBID]
ZINC00307357 [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: 417.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.1±26.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1353.28
    ACD/KOC (pH 5.5): 4648.46
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3389.67
    ACD/KOC (pH 7.4): 11643.36
    Polar Surface Area: 51 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 254.5±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-007 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):  0.7271
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4183
   Biowin2 (Non-Linear Model)     :   0.0573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3076
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8706
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 15.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.9502 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.377E+005
      Log Koc:  5.805 

 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 = 3.030 (BCF = 1072)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.886E+008  hours   (2.869E+007 days)
    Half-Life from Model Lake : 7.512E+009  hours   (3.13E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.000109        2.02         1000       
   Water     8.87            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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