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Search term: MF = 'C_{28}H_{20}'

ChemSpider 2D Image | 7-[(E)-2-(2-Naphthyl)vinyl]-1-phenylnaphthalene | C28H20

7-[(E)-2-(2-Naphthyl)vinyl]-1-phenylnaphthalene

  • Molecular FormulaC28H20
  • Average mass356.458 Da
  • Monoisotopic mass356.156494 Da
  • ChemSpider ID1376543
  • Double-bond stereo - Double-bond stereo


More details:






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

7-[(E)-2-(2-Naphthyl)vinyl]-1-phenylnaphthalene [ACD/IUPAC Name]
7-[(E)-2-(2-Naphthyl)vinyl]-1-phenylnaphthalin [German] [ACD/IUPAC Name]
7-[(E)-2-(2-Naphtyl)vinyl]-1-phénylnaphtalène [French] [ACD/IUPAC Name]
Naphthalene, 7-[(E)-2-(2-naphthalenyl)ethenyl]-1-phenyl- [ACD/Index Name]
52988-11-1 [RN]
7-[(E)-2-naphthalen-2-ylethenyl]-1-phenylnaphthalene
7-[2-(2-Naphthyl)vinyl]-1-phenylnaphthalene [ACD/IUPAC Name]

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

AB-131/42301139 [DBID]
ZINC02077520 [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: 553.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±0.8 kJ/mol
    Flash Point: 286.9±18.7 °C
    Index of Refraction: 1.744
    Molar Refractivity: 123.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 9.05
    ACD/LogD (pH 5.5): 8.21
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 696861.25
    ACD/LogD (pH 7.4): 8.21
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 696861.25
    Polar Surface Area: 0 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 306.2±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) =  8.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  537.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.39E-011  (Modified Grain method)
        Subcooled liquid VP: 3.06E-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):  1.837e-005
           log Kow used: 8.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.0917e-006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.06E-008  atm-m3/mole
       Group Method:   1.86E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.102E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.64  (KowWin est)
      Log Kaw used:  -5.431  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.071
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7059
       Biowin2 (Non-Linear Model)     :   0.4368
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4334  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1881
       Biowin6 (MITI Non-Linear Model):   0.0039
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8105
     Ready Biodegradability Prediction:   NO
    
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   0.9872
         BioHC Half-Life (days)     :   9.7101
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  4.08E-007 Pa (3.06E-009 mm Hg)
      Log Koa (Koawin est  ): 14.071
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.35 
           Octanol/air (Koa) model:  28.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 102.7179 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 110.3179 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.250 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.163 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.903E+007
          Log Koc:  7.996 
    
     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 = 2.563 (BCF = 365.5)
           log Kow used: 8.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.86E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 5.943E+004  hours   (2476 days)
        Half-Life from Model Lake : 6.485E+005  hours   (2.702E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.03  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.25  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       0.0167          1.16         1000       
       Water     1.89            900          1000       
       Soil      28.7            1.8e+003     1000       
       Sediment  69.4            8.1e+003     0          
         Persistence Time: 3.14e+003 hr
    
    
    
    
                        

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