ChemSpider 2D Image | MFCD00001673 | C16H14

MFCD00001673

  • Molecular FormulaC16H14
  • Average mass206.282 Da
  • Monoisotopic mass206.109543 Da
  • ChemSpider ID22486

More details:

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

1,2-DIHYDRO-4-PHENYLNAPHTHALENE
3,4-Dihydro-1-phenylnaphthalene
4-Phényl-1,2-dihydronaphtalène [French] [ACD/IUPAC Name]
4-Phenyl-1,2-dihydronaphthalene [ACD/IUPAC Name]
4-Phenyl-1,2-dihydronaphthalin [German] [ACD/IUPAC Name]
7469-40-1 [RN]
MFCD00001673
Naphthalene, 1,2-dihydro-4-phenyl- [ACD/Index Name]
1-(1-cyclohexa-1,5-dienyl)naphthalene
1, 2-Dihydro-4-phenylnaphthalene
More...

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

NSC153660 [DBID]
NSC401358 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1812 (estimated with error: 55) NIST Spectra mainlib_118829, replib_221512, replib_157501, replib_9359

    • Retention Index (Lee):

      307.88 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 7469401; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.20 um; Data type: Lee RI; Authors: Guillen, M.D.; Blanco, J.; Bermejo, J.; Blanco, C.G., Temperature programmed retention indices of some PAHs on Capillary columns coated with OV-1701 and SE-54, J. Hi. Res. Chromatogr., 12, 1989, 552-554.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.4±0.8 kJ/mol
Flash Point: 156.8±13.1 °C
Index of Refraction: 1.617
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5952.41
ACD/KOC (pH 5.5): 17519.31
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5952.41
ACD/KOC (pH 7.4): 17519.31
Polar Surface Area: 0 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 191.7±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    Subcooled liquid VP: 0.000588 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):  3.902
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -2.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.9210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1426
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1199
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7134
     BioHC Half-Life (days)     :  51.6877

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0784 Pa (0.000588 mm Hg)
  Log Koa (Koawin est  ): 7.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-005 
       Octanol/air (Koa) model:  3.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.000255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5859 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.00222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 2.922 (BCF = 836.1)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.38  hours
    Half-Life from Model Lake :      233.7  hours   (9.738 days)

 Removal In Wastewater Treatment:
    Total removal:              66.77  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    64.75  percent
    Total to Air:                1.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00837         0.158        1000       
   Water     11.3            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  13.4            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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