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ChemSpider 2D Image | 2-(4-Chlorophenyl)-4-ethoxyquinazoline | C16H13ClN2O

2-(4-Chlorophenyl)-4-ethoxyquinazoline

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID620031

More details:






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

2-(4-Chlorophenyl)-4-ethoxyquinazoline [ACD/IUPAC Name]
2-(4-Chlorophényl)-4-éthoxyquinazoline [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-4-ethoxychinazolin [German] [ACD/IUPAC Name]
Quinazoline, 2-(4-chlorophenyl)-4-ethoxy- [ACD/Index Name]
2-(4-chlorophenyl)-4-(ethyloxy)quinazoline

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

AJ-292/13163147 [DBID]
ChemDiv3_001837 [DBID]
EU-0007047 [DBID]
MLS000686583 [DBID]
SMR000268225 [DBID]
ZINC00102214 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 350.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 165.6±25.7 °C
Index of Refraction: 1.630
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1430.28
ACD/KOC (pH 5.5): 6309.16
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1433.44
ACD/KOC (pH 7.4): 6323.12
Polar Surface Area: 35 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 227.7±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-008  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1.952
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5615
   Biowin2 (Non-Linear Model)     :   0.3096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1820
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  0.000351 Pa (2.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00856 
       Octanol/air (Koa) model:  0.0184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.236 
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7074 E-12 cm3/molecule-sec
      Half-Life =     0.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.633E+004
      Log Koc:  4.213 

 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 = 2.805 (BCF = 637.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.517E+004  hours   (3549 days)
    Half-Life from Model Lake : 9.293E+005  hours   (3.872E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0879          20.2         1000       
   Water     10.6            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  8.9             8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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