InChI=1/C22H17NO/c23-16-21(18-9-5-2-6-10-18)15-22(24)20-13-11-19(12-14-20)17-7-3-1-4-8-17/h1-14,21H,15H2

Inherent Properties, Identifiers and References

ChemSpider ID:	277807
Empirical Formula:	C₂₂H₁₇NO
Molecular Weight:	311.3765
Nominal Mass:	311 Da
Average Mass:	311.3765 Da
Monoisotopic Mass:	311.131014 Da

Systematic Name:

SMILES:

N#CC(c1ccccc1)CC(=O)c3ccc(c2ccccc2)cc3 Copy

InChI:

InChI=1/C22H17NO/c23-16-21(18-9-5-2-6-10-18)15-22(24)20-13-11-19(12-14-20)17-7-3-1-4-8-17/h1-14,21H,15H2 Copy

InChIKey:

XWRBNQWXBPDGNT-UHFFFAOYAN

Std. InChI:

InChI=1S/C22H17NO/c23-16-21(18-9-5-2-6-10-18)15-22(24)20-13-11-19(12-14-20)17-7-3-1-4-8-17/h1-14,21H,15H2 Copy

Std. InChIKey:

XWRBNQWXBPDGNT-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	5.04	# of Rule of 5 Violations:	1
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:	2	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	40.86 Å²
Index of Refraction:	1.606	Molar Refractivity:	94.54 cm³
Molar Volume:	274 cm³	Polarizability:	37.47 10^-24cm³
Surface Tension:	48.8 dyne/cm	Density:	1.136 g/cm³
Flash Point:	271.9 °C	Enthalpy of Vaporization:	80.02 kJ/mol
Boiling Point:	526 °C at 760 mmHg	Vapour Pressure:	3.73E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  0.6947
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -8.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1693
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1299
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3964
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  6.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4003 E-12 cm3/molecule-sec
      Half-Life =     0.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.212E+004
      Log Koc:  4.914 

 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 = 1.990 (BCF = 97.83)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.084E+007  hours   (1.285E+006 days)
    Half-Life from Model Lake : 3.364E+008  hours   (1.402E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00266         19.2         1000       
   Water     9.81            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.82            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

SimBioSys LASSO