CSID:14492333 | C15H11O

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ChemSpider ID: 14492333
Molecular Formula: C₁₅H₁₁O
Average mass: Da
Monoisotopic mass: Da
Systematic name
SMILES and InChIs

SMILES:

C#C[CH]c1cccc(c1)Oc2ccccc2 Copied

Std. InChI:

InChI=1S/C15H11O/c1-2-7-13-8-6-11-15(12-13)16-14-9-4-3-5-10-14/h1,3-12H Copied

Std. InChIKey:

LHJXESWSTDXFRG-UHFFFAOYSA-N Copied
Cite this record
CSID:14492333, http://www.chemspider.com/Chemical-Structure.14492333.html (accessed 03:21, 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:	4.645	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.65	ACD/LogD (pH 7.4):	4.65
ACD/BCF (pH 5.5):	1996.21	ACD/BCF (pH 7.4):	1996.21
ACD/KOC (pH 5.5):	8014.65	ACD/KOC (pH 7.4):	8014.65
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	9.23 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	129.741 °C	Enthalpy of Vaporization:	51.715 kJ/mol
Boiling Point:	298.753 °C at 760 mmHg	Vapour Pressure:	0.0020000000949949 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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.000682 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):  3.113
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -2.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9631
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3061
   Biowin6 (MITI Non-Linear Model):   0.2302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2516
 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):  0.0909 Pa (0.000682 mm Hg)
  Log Koa (Koawin est  ): 7.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-005 
       Octanol/air (Koa) model:  1.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  0.00109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0808 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+004
      Log Koc:  4.171 

 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 = 3.002 (BCF = 1004)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.22  hours   (1.301 days)
    Half-Life from Model Lake :      461.6  hours   (19.23 days)

 Removal In Wastewater Treatment:
    Total removal:              70.98  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.96  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.378           10.2         1000       
   Water     12.3            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  18.5            8.1e+003     0          
     Persistence Time: 1.26e+003 hr