InChI=1/C16H14N2O/c1-11-8-9-14-13(10-11)15(18-16(17-14)19-2)12-6-4-3-5-7-12/h3-10H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	665193
Empirical Formula:	C₁₆H₁₄N₂O
Molecular Weight:	250.2952
Nominal Mass:	250 Da
Average Mass:	250.2952 Da
Monoisotopic Mass:	250.110613 Da

Systematic Name:

2-methoxy-6-methyl-4-phenylquinazoline

SMILES:

n2c1c(cc(cc1)C)c(nc2OC)c3ccccc3 Copy

InChI:

InChI=1/C16H14N2O/c1-11-8-9-14-13(10-11)15(18-16(17-14)19-2)12-6-4-3-5-7-12/h3-10H,1-2H3 Copy

InChIKey:

DTUSRJSYXKDFQF-UHFFFAOYAX

Std. InChI:

InChI=1S/C16H14N2O/c1-11-8-9-14-13(10-11)15(18-16(17-14)19-2)12-6-4-3-5-7-12/h3-10H,1-2H3 Copy

Std. InChIKey:

DTUSRJSYXKDFQF-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.81	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	35.01 Å²
Index of Refraction:	1.626	Molar Refractivity:	76.37 cm³
Molar Volume:	215.5 cm³	Polarizability:	30.27 10^-24cm³
Surface Tension:	47.8 dyne/cm	Density:	1.161 g/cm³
Flash Point:	149.8 °C	Enthalpy of Vaporization:	64.14 kJ/mol
Boiling Point:	414.4 °C at 760 mmHg	Vapour Pressure:	1.07E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-007  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  4.086
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.942E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9431
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2703
   Biowin6 (MITI Non-Linear Model):   0.1101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0175
 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):  0.001 Pa (7.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0974 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6639 E-12 cm3/molecule-sec
      Half-Life =     0.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8854
      Log Koc:  3.947 

 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 = 2.691 (BCF = 490.9)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.125E+004  hours   (2969 days)
    Half-Life from Model Lake : 7.775E+005  hours   (3.239E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0826          15.4         1000       
   Water     11.1            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  6.64            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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