ChemSpider 2D Image | (2E)-1-(4-Biphenylyl)-3-(1-naphthyl)-2-propen-1-one | C25H18O

(2E)-1-(4-Biphenylyl)-3-(1-naphthyl)-2-propen-1-one

  • Molecular FormulaC25H18O
  • Average mass334.410 Da
  • Monoisotopic mass334.135773 Da
  • ChemSpider ID4647183

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Biphenylyl)-3-(1-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Biphenylyl)-3-(1-naphthyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Biphénylyl)-3-(1-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[1,1'-biphenyl]-4-yl-3-(1-naphthalenyl)-, (2E)- [ACD/Index Name]
65962-35-8 [RN]
1-([1,1'-Biphenyl]-4-yl)-3-(naphthalen-1-yl)prop-2-en-1-one
1-[1,1'-biphenyl]-4-yl-3-(1-naphthyl)prop-2-en-1-one
1-[1,1-BIPHENYL]-4-YL-3-(1-NAPHTHYL)PROP-2-EN-1-ONE
1-[1,1'-BIPHENYL]-4-YL-3-(NAPHTHALEN-1-YL)PROP-2-EN-1-ONE
MFCD00115227 [MDL number]

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

ZINC04276682 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 547.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 240.6±23.1 °C
Index of Refraction: 1.682
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29852.97
ACD/KOC (pH 5.5): 55562.34
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29852.97
ACD/KOC (pH 7.4): 55562.34
Polar Surface Area: 17 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 289.2±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 2.62E-008 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):  0.01784
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.422E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -7.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7233
   Biowin2 (Non-Linear Model)     :   0.4028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0212
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0116
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 13.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5226 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.1826 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.759 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.610 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]
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.537E+006
      Log Koc:  6.187 

 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 = 3.540 (BCF = 3468)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.153E+005  hours   (2.564E+004 days)
    Half-Life from Model Lake : 6.713E+006  hours   (2.797E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.0477          4.56         1000       
   Water     2.37            900          1000       
   Soil      34.2            1.8e+003     1000       
   Sediment  63.4            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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