ChemSpider 2D Image | XL-647 | C24H25Cl2FN4O2

XL-647

  • Molecular FormulaC24H25Cl2FN4O2
  • Average mass491.385 Da
  • Monoisotopic mass490.133850 Da
  • ChemSpider ID8633739

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

4-Quinazolinamine, N-(3,4-dichloro-2-fluorophenyl)-6-methoxy-7-[[(3aR,6aS)-octahydro-2-methylcyclopenta[c]pyrrol-5-yl]methoxy]- [ACD/Index Name]
N-(3,4-Dichlor-2-fluorphenyl)-6-methoxy-7-{[(3aR,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy}-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(3,4-Dichloro-2-fluorophenyl)-6-methoxy-7-{[(3aR,6aS)-2-methyloctahydrocyclopenta[c]pyrrol-5-yl]methoxy}-4-quinazolinamine [ACD/IUPAC Name]
N-(3,4-Dichloro-2-fluorophényl)-6-méthoxy-7-{[(3aR,6aS)-2-méthyloctahydrocyclopenta[c]pyrrol-5-yl]méthoxy}-4-quinazolinamine [French] [ACD/IUPAC Name]
XL-647
[651031-01-5] [RN]
651031-01-5 [RN]
7-(((3aR,6aS)-octahydro-2-methylcyclopenta[c]pyrrol-5-yl)methoxy)-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
7-(((3aS,6aR)-octahydro-2-methylcyclopenta[c]pyrrol-5-yl)methoxy)-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
7-[[(3aR,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

781613-23-8 (874286-84-7) [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: 567.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.3±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 129.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 10.76
    ACD/KOC (pH 5.5): 21.97
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 55.85
    ACD/KOC (pH 7.4): 114.00
    Polar Surface Area: 60 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 362.2±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-012  (Modified Grain method)
    Subcooled liquid VP: 5.89E-010 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):  0.1183
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -14.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8364
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5794  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3645
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9371
 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):  7.85E-008 Pa (5.89E-010 mm Hg)
  Log Koa (Koawin est  ): 20.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.2 
       Octanol/air (Koa) model:  4.28E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.2784 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.820 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.887E+005
      Log Koc:  5.689 

 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 = 3.669 (BCF = 4662)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.975E+013  hours   (8.231E+011 days)
    Half-Life from Model Lake : 2.155E+014  hours   (8.979E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       1.87e-007       0.827        1000       
   Water     1.67            4.32e+003    1000       
   Soil      66.9            8.64e+003    1000       
   Sediment  31.4            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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