ChemSpider 2D Image | 4-[(4-Chloro-1-naphthyl)oxy]-2-(4-isopropoxyphenyl)quinazoline | C27H21ClN2O2

4-[(4-Chloro-1-naphthyl)oxy]-2-(4-isopropoxyphenyl)quinazoline

  • Molecular FormulaC27H21ClN2O2
  • Average mass440.921 Da
  • Monoisotopic mass440.129150 Da
  • ChemSpider ID1534373

More details:

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

4-[(4-Chlor-1-naphthyl)oxy]-2-(4-isopropoxyphenyl)chinazolin [German] [ACD/IUPAC Name]
4-[(4-Chloro-1-naphthyl)oxy]-2-(4-isopropoxyphenyl)quinazoline [ACD/IUPAC Name]
4-[(4-Chloro-1-naphtyl)oxy]-2-(4-isopropoxyphényl)quinazoline [French] [ACD/IUPAC Name]
Quinazoline, 4-[(4-chloro-1-naphthalenyl)oxy]-2-[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
4-(4-chloronaphthalen-1-yl)oxy-2-(4-propan-2-yloxyphenyl)quinazoline
4-[(4-chloronaphthalen-1-yl)oxy]-2-[4-(propan-2-yloxy)phenyl]quinazoline
896073-92-0 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 542.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 281.7±29.6 °C
    Index of Refraction: 1.666
    Molar Refractivity: 130.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.20
    ACD/LogD (pH 5.5): 7.00
    ACD/BCF (pH 5.5): 123278.02
    ACD/KOC (pH 5.5): 153304.53
    ACD/LogD (pH 7.4): 7.00
    ACD/BCF (pH 7.4): 123356.27
    ACD/KOC (pH 7.4): 153401.84
    Polar Surface Area: 44 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 349.3±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) =  7.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  3.197e-005
       log Kow used: 7.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.533E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.75  (KowWin est)
  Log Kaw used:  -8.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6190
   Biowin2 (Non-Linear Model)     :   0.3162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9019  (months      )
   Biowin4 (Primary Survey Model) :   3.2005  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1378
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8712
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  1.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8044 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.802 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    :  4.535E+006
      Log Koc:  6.657 

 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 = 3.787 (BCF = 6126)
       log Kow used: 7.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.737E+007  hours   (1.557E+006 days)
    Half-Life from Model Lake : 4.077E+008  hours   (1.699E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0395          5.6          1000       
   Water     1.36            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

    Click to predict properties on the Chemicalize site


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