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ChemSpider 2D Image | N~2~-(4-Fluorophenyl)-N~4~-(2-furylmethyl)-2,4-quinazolinediamine | C19H15FN4O

N2-(4-Fluorophenyl)-N4-(2-furylmethyl)-2,4-quinazolinediamine

  • Molecular FormulaC19H15FN4O
  • Average mass334.347 Da
  • Monoisotopic mass334.122986 Da
  • ChemSpider ID697138

More details:

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

2,4-Quinazolinediamine, N2-(4-fluorophenyl)-N4-(2-furanylmethyl)- [ACD/Index Name]
N2-(4-Fluorophenyl)-N4-(2-furylmethyl)-2,4-quinazolinediamine [ACD/IUPAC Name]
N2-(4-Fluorophényl)-N4-(2-furylméthyl)-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
N2-(4-Fluorophenyl)-N4-(2-furylmethyl)quinazoline-2,4-diamine
N2-(4-Fluorphenyl)-N4-(2-furylmethyl)-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
[2-(4-fluoroanilino)quinazolin-4-yl]-(2-furfuryl)amine;hydrochloride
431072-56-9 [RN]
N*2*-(4-Fluoro-phenyl)-N*4*-furan-2-ylmethyl-quinazoline-2,4-diamine
N2-(4-fluorophenyl)-N4-(furan-2-ylmethyl)quinazoline-2,4-diamine
N2-(4-fluorophenyl)-N4-[(furan-2-yl)methyl]quinazoline-2,4-diamine

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

ChemDiv1_009628 [DBID]
EU-0011129 [DBID]
ZINC00301660 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 532.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.7±32.9 °C
Index of Refraction: 1.720
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 5.81
ACD/KOC (pH 5.5): 32.33
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 207.17
ACD/KOC (pH 7.4): 1153.46
Polar Surface Area: 63 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 243.2±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.5143
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.156E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6891
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7834  (months      )
   Biowin4 (Primary Survey Model) :   3.1620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5459
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7766
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.6610 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.404 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.926E+005
      Log Koc:  5.285 

 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 = 3.064 (BCF = 1159)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+007  hours   (3.098E+006 days)
    Half-Life from Model Lake :  8.11E+008  hours   (3.379E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000451        0.88         1000       
   Water     6.63            1.44e+003    1000       
   Soil      77.5            2.88e+003    1000       
   Sediment  15.9            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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