ChemSpider 2D Image | 2-Methyl-1-[(1Z)-4-phenyl-1-buten-3-yn-1-yl]naphthalene | C21H16

2-Methyl-1-[(1Z)-4-phenyl-1-buten-3-yn-1-yl]naphthalene

  • Molecular FormulaC21H16
  • Average mass268.352 Da
  • Monoisotopic mass268.125214 Da
  • ChemSpider ID1376534

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methyl-1-[(1Z)-4-phenyl-1-buten-3-in-1-yl]naphthalin [German] [ACD/IUPAC Name]
2-Méthyl-1-[(1Z)-4-phényl-1-butén-3-yn-1-yl]naphtalène [French] [ACD/IUPAC Name]
2-Methyl-1-[(1Z)-4-phenyl-1-buten-3-yn-1-yl]naphthalene [ACD/IUPAC Name]
Naphthalene, 2-methyl-1-[(1Z)-4-phenyl-1-buten-3-yn-1-yl]- [ACD/Index Name]
2-methyl-1-(4-phenyl-1-buten-3-ynyl)naphthalene
2-methyl-1-[(Z)-4-phenylbut-1-en-3-ynyl]naphthalene
61172-15-4 [RN]
AC1LWSRH
NAPHTHALENE, 2-METHYL-1-(4-PHENYL-1-BUTEN-3-YNYL)-, (Z)-

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

AB-131/42301054 [DBID]
ZINC08383924 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 439.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±0.8 kJ/mol
    Flash Point: 215.2±20.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 90.1±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.54
    ACD/LogD (pH 5.5): 6.59
    ACD/BCF (pH 5.5): 59874.67
    ACD/KOC (pH 5.5): 91439.13
    ACD/LogD (pH 7.4): 6.59
    ACD/BCF (pH 7.4): 59874.67
    ACD/KOC (pH 7.4): 91439.13
    Polar Surface Area: 0 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 50.8±5.0 dyne/cm
    Molar Volume: 242.0±5.0 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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
    Subcooled liquid VP: 4.35E-006 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):  0.05103
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -3.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.8284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0580
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5143
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0196
     BioHC Half-Life (days)     :  10.4617

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00058 Pa (4.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00517 
       Octanol/air (Koa) model:  0.00424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7542 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 143.6342 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.086000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.136000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.055 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.876 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.328E+006
      Log Koc:  6.123 

 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 = 4.316 (BCF = 2.07e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      210.6  hours   (8.776 days)
    Half-Life from Model Lake :       2435  hours   (101.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.029           1.78         1000       
   Water     2.65            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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