ChemSpider 2D Image | MFCD02671917 | C23H16O2

MFCD02671917

  • Molecular FormulaC23H16O2
  • Average mass324.372 Da
  • Monoisotopic mass324.115021 Da
  • ChemSpider ID4737162

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Hydroxy-1-naphthyl)-1-(1-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(2-Hydroxy-1-naphthyl)-1-(1-naphthyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(2-Hydroxy-1-naphtyl)-1-(1-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(2-hydroxy-1-naphthalenyl)-1-(1-naphthalenyl)-, (2E)- [ACD/Index Name]
MFCD02671917

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

AIDS135975 [DBID]
AIDS-135975 [DBID]
NSC636789 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 238.6±20.5 °C
Index of Refraction: 1.752
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5755.28
ACD/KOC (pH 5.5): 17097.63
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5373.89
ACD/KOC (pH 7.4): 15964.59
Polar Surface Area: 37 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 256.5±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    Subcooled liquid VP: 2.1E-009 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):  0.04938
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34941 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -11.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7158
   Biowin2 (Non-Linear Model)     :   0.2420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0483
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8627
 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):  2.8E-007 Pa (2.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  8.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.2304 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 111.8904 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.175 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.628E+005
      Log Koc:  5.882 

 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 = 2.718 (BCF = 521.9)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.585E+009  hours   (1.91E+008 days)
    Half-Life from Model Lake : 5.002E+010  hours   (2.084E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000668        2.16         1000       
   Water     5.31            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  36              8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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