ChemSpider 2D Image | 3-{[2-(4-Chlorophenyl)-4-quinazolinyl]amino}-1-propanol | C17H16ClN3O

3-{[2-(4-Chlorophenyl)-4-quinazolinyl]amino}-1-propanol

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID1283658

More details:

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

1-Propanol, 3-[[2-(4-chlorophenyl)-4-quinazolinyl]amino]- [ACD/Index Name]
3-{[2-(4-Chlorophenyl)-4-quinazolinyl]amino}-1-propanol [ACD/IUPAC Name]
3-{[2-(4-Chlorophényl)-4-quinazolinyl]amino}-1-propanol [French] [ACD/IUPAC Name]
3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propan-1-ol
3-{[2-(4-Chlorphenyl)-4-chinazolinyl]amino}-1-propanol [German] [ACD/IUPAC Name]
3-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]propan-1-ol
3-[2-(4-Chloro-phenyl)-quinazolin-4-ylamino]-propan-1-ol
446829-18-1 [RN]

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

BAS 05150426 [DBID]
ZINC01792769 [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: 450.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 225.9±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 123.36
ACD/KOC (pH 5.5): 968.01
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 187.66
ACD/KOC (pH 7.4): 1472.54
Polar Surface Area: 58 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 237.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-012  (Modified Grain method)
    Subcooled liquid VP: 5.29E-010 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):  7.313
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  800.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -13.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3407
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0022
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3967
 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):  7.05E-008 Pa (5.29E-010 mm Hg)
  Log Koa (Koawin est  ): 17.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.5 
       Octanol/air (Koa) model:  3.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9950 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5550
      Log Koc:  3.744 

 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 = 1.485 (BCF = 30.54)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+012  hours   (5.328E+010 days)
    Half-Life from Model Lake : 1.395E+013  hours   (5.813E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.36e-005       9.17         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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