ChemSpider 2D Image | 2-Chloro-N-[3-chloro-4-(4-morpholinyl)phenyl]-4-quinazolinamine | C18H16Cl2N4O

2-Chloro-N-[3-chloro-4-(4-morpholinyl)phenyl]-4-quinazolinamine

  • Molecular FormulaC18H16Cl2N4O
  • Average mass375.252 Da
  • Monoisotopic mass374.070129 Da
  • ChemSpider ID3155569

More details:

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

2-Chlor-N-[3-chlor-4-(4-morpholinyl)phenyl]-4-chinazolinamin [German] [ACD/IUPAC Name]
2-Chloro-N-[3-chloro-4-(4-morpholinyl)phenyl]-4-quinazolinamine [ACD/IUPAC Name]
2-Chloro-N-[3-chloro-4-(4-morpholinyl)phényl]-4-quinazolinamine [French] [ACD/IUPAC Name]
4-Quinazolinamine, 2-chloro-N-[3-chloro-4-(4-morpholinyl)phenyl]- [ACD/Index Name]
(3-Chloro-4-morpholin-4-yl-phenyl)-(2-chloro-quinazolin-4-yl)-amine
2-chloro-N-(3-chloro-4-morpholin-4-ylphenyl)quinazolin-4-amine
2-chloro-N-[3-chloro-4-(morpholin-4-yl)phenyl]quinazolin-4-amine
524034-29-5 [RN]
MFCD03306488

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

AG-670/41476918 [DBID]
ZINC04687582 [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: 521.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.3±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2138.75
ACD/KOC (pH 5.5): 7956.31
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2603.63
ACD/KOC (pH 7.4): 9685.69
Polar Surface Area: 50 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 263.3±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-010  (Modified Grain method)
    Subcooled liquid VP: 3.73E-008 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):  0.62
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.209E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -12.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5823
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5583  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5695  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4965
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7264
 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):  4.97E-006 Pa (3.73E-008 mm Hg)
  Log Koa (Koawin est  ): 17.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.603 
       Octanol/air (Koa) model:  5.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.7812 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7203
      Log Koc:  3.858 

 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 = 2.768 (BCF = 585.8)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.416E+011  hours   (1.423E+010 days)
    Half-Life from Model Lake : 3.727E+012  hours   (1.553E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.79e-007       1.01         1000       
   Water     3.58            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.44            3.89e+004    0          
     Persistence Time: 8.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement