ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinazolinamine | C20H21ClN4O

2-(4-Chlorophenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinazolinamine

  • Molecular FormulaC20H21ClN4O
  • Average mass368.860 Da
  • Monoisotopic mass368.140381 Da
  • ChemSpider ID998713

More details:

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

2-(4-Chlorophenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinazolinamine [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-[2-(4-morpholinyl)éthyl]-4-quinazolinamine [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-[2-(4-morpholinyl)ethyl]-4-chinazolinamin [German] [ACD/IUPAC Name]
4-Quinazolinamine, 2-(4-chlorophenyl)-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
[2-(4-chlorophenyl)quinazolin-4-yl](2-morpholin-4-ylethyl)amine
2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
2-(4-CHLOROPHENYL)-N-[2-(MORPHOLIN-4-YL)ETHYL]QUINAZOLIN-4-AMINE
cid_1181447

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

BIM-0031984.P001 [DBID]
CBMicro_031912 [DBID]
ChemDiv1_010473 [DBID]
MLS000111684 [DBID]
SMR000107606 [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: 487.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.7±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 15.65
ACD/KOC (pH 5.5): 103.24
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 290.00
ACD/KOC (pH 7.4): 1912.35
Polar Surface Area: 50 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 287.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  52.25
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2777.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.939E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -14.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3969
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7790  (months      )
   Biowin4 (Primary Survey Model) :   2.7441  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3766
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3676
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 18.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  3.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.9241 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.005E+004
      Log Koc:  4.699 

 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 = 1.976 (BCF = 94.52)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.983E+013  hours   (8.263E+011 days)
    Half-Life from Model Lake : 2.163E+014  hours   (9.015E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       2.82e-008       1.48         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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