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ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-(4-fluorobenzyl)-4-quinazolinamine | C23H20FN3O2

2-(3,4-Dimethoxyphenyl)-N-(4-fluorobenzyl)-4-quinazolinamine

  • Molecular FormulaC23H20FN3O2
  • Average mass389.422 Da
  • Monoisotopic mass389.153961 Da
  • ChemSpider ID5047660

More details:

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

2-(3,4-Dimethoxyphenyl)-N-(4-fluorbenzyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-(4-fluorobenzyl)-4-quinazolinamine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-(4-fluorobenzyl)-4-quinazolinamine [French] [ACD/IUPAC Name]
4-Quinazolinamine, 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]- [ACD/Index Name]

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

ChemDiv1_007833 [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: 487.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.5±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1143.31
ACD/KOC (pH 5.5): 4422.40
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2247.74
ACD/KOC (pH 7.4): 8694.44
Polar Surface Area: 56 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 307.7±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-011  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.2987
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.193E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -12.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2178
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6804  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1607
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3019
 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):  6.87E-007 Pa (5.15E-009 mm Hg)
  Log Koa (Koawin est  ): 17.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37 
       Octanol/air (Koa) model:  6.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9749 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.084E+005
      Log Koc:  5.784 

 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 = 2.975 (BCF = 944.5)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.063E+011  hours   (8.597E+009 days)
    Half-Life from Model Lake : 2.251E+012  hours   (9.378E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       2.19e-006       4.35         1000       
   Water     3.25            4.32e+003    1000       
   Soil      87.4            8.64e+003    1000       
   Sediment  9.38            3.89e+004    0          
     Persistence Time: 8.98e+003 hr

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