ChemSpider 2D Image | 2-[(6-Chloro-4-phenyl-2-quinazolinyl)(methyl)amino]ethanol | C17H16ClN3O

2-[(6-Chloro-4-phenyl-2-quinazolinyl)(methyl)amino]ethanol

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID1607406

More details:






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

2-[(6-Chlor-4-phenyl-2-chinazolinyl)(methyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(6-Chloro-4-phenyl-2-quinazolinyl)(methyl)amino]ethanol [ACD/IUPAC Name]
2-[(6-Chloro-4-phényl-2-quinazolinyl)(méthyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(6-Chloro-4-phenyl-quinazolin-2-yl)-methyl-amino]-ethanol
Ethanol, 2-[(6-chloro-4-phenyl-2-quinazolinyl)methylamino]- [ACD/Index Name]
2-((6-Chloro-4-phenylquinazolin-2-yl)(methyl)amino)ethanol
2-[(6-CHLORO-4-PHENYLQUINAZOLIN-2-YL)(METHYL)AMINO]ETHAN-1-OL
2-[(6-CHLORO-4-PHENYLQUINAZOLIN-2-YL)(METHYL)AMINO]ETHANOL
2-[(6-CHLORO-4-PHENYLQUINAZOLIN-2-YL)-METHYLAMINO]ETHANOL

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

BAS 10318427 [DBID]
BIM-0034939.P001 [DBID]
CBMicro_035011 [DBID]
ZINC02710093 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 505.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 259.6±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 261.98
ACD/KOC (pH 5.5): 1682.34
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 380.22
ACD/KOC (pH 7.4): 2441.61
Polar Surface Area: 49 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 239.2±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-009 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):  8.841
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.145E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -8.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4973
   Biowin2 (Non-Linear Model)     :   0.0590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2263  (months      )
   Biowin4 (Primary Survey Model) :   3.0760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0261
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0811
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 12.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  0.526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5256 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.500 Hrs
   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    :  3737
      Log Koc:  3.573 

 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 = 1.411 (BCF = 25.74)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.336E+007  hours   (9.733E+005 days)
    Half-Life from Model Lake : 2.548E+008  hours   (1.062E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0899          9            1000       
   Water     11              1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  1.19            1.3e+004     0          
     Persistence Time: 2.21e+003 hr




                    

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