ChemSpider 2D Image | 4-Chloro-6-benzyloxy-7-methoxyquinazoline | C16H13ClN2O2

4-Chloro-6-benzyloxy-7-methoxyquinazoline

  • Molecular FormulaC16H13ClN2O2
  • Average mass300.740 Da
  • Monoisotopic mass300.066559 Da
  • ChemSpider ID9601456

More details:

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

286371-65-1 [RN]
4-Chloro-6-benzyloxy-7-methoxyquinazoline
6-(Benzyloxy)-4-chlor-7-methoxychinazolin [German] [ACD/IUPAC Name]
6-(Benzyloxy)-4-chloro-7-methoxyquinazoline [ACD/IUPAC Name]
6-(Benzyloxy)-4-chloro-7-méthoxyquinazoline [French] [ACD/IUPAC Name]
Quinazoline, 4-chloro-7-methoxy-6-(phenylmethoxy)- [ACD/Index Name]
4-Chloro-7-methoxy-6-benzyloxyquinazoline
4-chloro-7-methoxy-6-phenylmethoxyquinazoline
6-Benzyloxy-4-chloro-7-methoxy-quinazoline
MFCD10697148
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 452.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 227.2±27.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 224.82
    ACD/KOC (pH 5.5): 1679.02
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 224.83
    ACD/KOC (pH 7.4): 1679.05
    Polar Surface Area: 44 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 230.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-008  (Modified Grain method)
    Subcooled liquid VP: 2.95E-006 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):  26.66
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -6.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8139
   Biowin2 (Non-Linear Model)     :   0.9534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2337  (months      )
   Biowin4 (Primary Survey Model) :   3.4076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2245
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1577
 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):  0.000393 Pa (2.95E-006 mm Hg)
  Log Koa (Koawin est  ): 9.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.00206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.216 
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0190 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6850
      Log Koc:  3.836 

 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 = 1.697 (BCF = 49.82)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.7E+005  hours   (1.125E+004 days)
    Half-Life from Model Lake : 2.946E+006  hours   (1.228E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0233          12.8         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.346           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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