ChemSpider 2D Image | N-(3-chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)-6-nitroquinazolin-4-amine | C21H21ClFN5O4

N-(3-chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)-6-nitroquinazolin-4-amine

  • Molecular FormulaC21H21ClFN5O4
  • Average mass461.874 Da
  • Monoisotopic mass461.126617 Da
  • ChemSpider ID8775480

More details:

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

267243-64-1 [RN]
4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-[3-(4-morpholinyl)propoxy]-6-nitro- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-7-[3-(4-morpholinyl)propoxy]-6-nitro-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(3-chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)-6-nitroquinazolin-4-amine
N-(3-Chloro-4-fluorophenyl)-7-[3-(4-morpholinyl)propoxy]-6-nitro-4-quinazolinamine [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-7-[3-(4-morpholinyl)propoxy]-6-nitro-4-quinazolinamine [French] [ACD/IUPAC Name]
(3-Chloro-4-fluoro-phenyl)-[7-(3-morpholin-4-yl-propoxy)-6-nitro-quinazolin-4-yl]-amine
1-Triphenylmethylimidazole-4-carboxylicacid; 1-Trityl-1H-imidazole-4-carboxylic acid
1-Trityl-1H-imidazole-4-carboxylic acid [ACD/IUPAC Name]
4-Quinazolinamine,N-(3-chloro-4-fluorophenyl)-7-[3-(4-morpholinyl)propoxy]-6-nitro-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 637.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 12.77
ACD/KOC (pH 5.5): 78.52
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 340.02
ACD/KOC (pH 7.4): 2089.95
Polar Surface Area: 105 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 325.6±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  2.122
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -17.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4243
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9388  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5921  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5954
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1868
 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):  4.16E-008 Pa (3.12E-010 mm Hg)
  Log Koa (Koawin est  ): 21.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.1 
       Octanol/air (Koa) model:  8.36E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4936 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.643E+004
      Log Koc:  4.216 

 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 = 2.356 (BCF = 227)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+016  hours   (7.813E+014 days)
    Half-Life from Model Lake : 2.046E+017  hours   (8.524E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       5.37e-010       1.26         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

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