ChemSpider 2D Image | CHEMBRDG-BB 6805133 | C16H14ClN3O

CHEMBRDG-BB 6805133

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID1289170

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

2-((2-(4-Chlorophenyl)quinazolin-4-yl)amino)ethanol
2-{[2-(4-Chlorophenyl)-4-quinazolinyl]amino}ethanol [ACD/IUPAC Name]
2-{[2-(4-Chlorophényl)-4-quinazolinyl]amino}éthanol [French] [ACD/IUPAC Name]
2-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}ethan-1-ol
2-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}ethanol
2-{[2-(4-Chlorphenyl)-4-chinazolinyl]amino}ethanol [German] [ACD/IUPAC Name]
315715-77-6 [RN]
CHEMBRDG-BB 6805133
Ethanol, 2-[[2-(4-chlorophenyl)-4-quinazolinyl]amino]- [ACD/Index Name]
2-([2-(4-Chlorophenyl)quinazolin-4-yl]amino)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03316247 [DBID]
ZINC01807498 [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: 427.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 212.5±28.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 211.58
    ACD/KOC (pH 5.5): 1453.33
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 300.12
    ACD/KOC (pH 7.4): 2061.55
    Polar Surface Area: 58 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 220.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  23.21
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2633.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -13.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3474
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0055
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4227
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  1.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5820 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.829 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    :  3009
      Log Koc:  3.478 

 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 = 1.107 (BCF = 12.79)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+012  hours   (6.913E+010 days)
    Half-Life from Model Lake :  1.81E+013  hours   (7.541E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       4.57e-006       9.66         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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