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1,3-Difluoro-11H-pyrido[2,1-b]quinazoline

ChemSpider ID: 14187579
Molecular Formula: C₁₂H₈F₂N₂
Average mass: 218.202103 Da
Monoisotopic mass: 218.065552 Da
Systematic name

1,3-Difluoro-11H-pyrido[2,1-b]quinazoline
SMILES and InChIs

SMILES:

Fc1cc2/N=C3/C=C\C=C/N3Cc2c(F)c1 Copied

Std. InChI:

InChI=1S/C12H8F2N2/c13-8-5-10(14)9-7-16-4-2-1-3-12(16)15-11(9)6-8/h1-6H,7H2 Copied

Std. InChIKey:

AKGNPXGXCMHLLC-UHFFFAOYSA-N Copied
Cite this record
CSID:14187579, http://www.chemspider.com/Chemical-Structure.14187579.html (accessed 02:24, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.042	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.04	ACD/LogD (pH 7.4):	1.04
ACD/BCF (pH 5.5):	3.61	ACD/BCF (pH 7.4):	3.65
ACD/KOC (pH 5.5):	86.96	ACD/KOC (pH 7.4):	87.90
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	15.6 Å²
Index of Refraction:	1.622	Molar Refractivity:	56.95 cm³
Molar Volume:	161.557 cm³	Polarizability:	22.577 10^-24cm³
Surface Tension:	40.4819984436035 dyne/cm	Density:	1.351 g/cm³
Flash Point:	163.382 °C	Enthalpy of Vaporization:	59.072 kJ/mol
Boiling Point:	346.54 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000582  (Modified Grain method)
    Subcooled liquid VP: 0.00285 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):  1985
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.418E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -4.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9763
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9031  (months      )
   Biowin4 (Primary Survey Model) :   3.5598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0832
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3438
 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):  0.38 Pa (0.00285 mm Hg)
  Log Koa (Koawin est  ): 7.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  7.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000285 
       Mackay model           :  0.000631 
       Octanol/air (Koa) model:  0.000604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2326 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.255 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.317E+004
      Log Koc:  4.365 

 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 = 1.335 (BCF = 21.61)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2494  hours   (103.9 days)
    Half-Life from Model Lake : 2.733E+004  hours   (1139 days)

 Removal In Wastewater Treatment:
    Total removal:               3.58  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.079           2.34         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  0.216           1.3e+004     0          
     Persistence Time: 1.39e+003 hr