ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-4-(4-morpholinyl)-2-quinazolinamine | C18H16Cl2N4O

N-(3,4-Dichlorophenyl)-4-(4-morpholinyl)-2-quinazolinamine

  • Molecular FormulaC18H16Cl2N4O
  • Average mass375.252 Da
  • Monoisotopic mass374.070129 Da
  • ChemSpider ID1170432

More details:

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

2-Quinazolinamine, N-(3,4-dichlorophenyl)-4-(4-morpholinyl)- [ACD/Index Name]
N-(3,4-Dichlorophenyl)-4-(4-morpholinyl)-2-quinazolinamine [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-4-(4-morpholinyl)-2-quinazolinamine [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-4-(4-morpholinyl)-2-chinazolinamin [German] [ACD/IUPAC Name]
(3,4-Dichloro-phenyl)-(4-morpholin-4-yl-quinazolin-2-yl)-amine
N-(3,4-dichlorophenyl)-4-(morpholin-4-yl)quinazolin-2-amine

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

ZINC01282696 [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: 582.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±32.9 °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: 3.75
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 35.93
ACD/KOC (pH 5.5): 142.62
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1110.90
ACD/KOC (pH 7.4): 4409.65
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) =  5.36

 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):  0.115
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.677
      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  ): 14.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.603 
       Octanol/air (Koa) model:  117 
   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 = 304.9200 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.256 Min
   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 = 3.427 (BCF = 2675)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.612E+007  hours   (4.005E+006 days)
    Half-Life from Model Lake : 1.049E+009  hours   (4.369E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000474        0.842        1000       
   Water     2.32            4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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