ChemSpider 2D Image | 3-[(1Z)-4-Phenyl-1-buten-3-yn-1-yl]phenanthrene | C24H16

3-[(1Z)-4-Phenyl-1-buten-3-yn-1-yl]phenanthrene

  • Molecular FormulaC24H16
  • Average mass304.384 Da
  • Monoisotopic mass304.125214 Da
  • ChemSpider ID1376584

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(1Z)-4-Phenyl-1-buten-3-in-1-yl]phenanthren [German] [ACD/IUPAC Name]
3-[(1Z)-4-Phenyl-1-buten-3-yn-1-yl]phenanthrene [ACD/IUPAC Name]
3-[(1Z)-4-Phényl-1-butén-3-yn-1-yl]phénanthrène [French] [ACD/IUPAC Name]
Phenanthrene, 3-[(1Z)-4-phenyl-1-buten-3-yn-1-yl]- [ACD/Index Name]
3-(4-phenyl-1-buten-3-ynyl)phenanthrene
3-[(1Z)-4-PHENYLBUT-1-EN-3-YN-1-YL]PHENANTHRENE
3-[(Z)-4-phenylbut-1-en-3-ynyl]phenanthrene
61172-20-1 [RN]
PHENANTHRENE, 3-(4-PHENYL-1-BUTEN-3-YNYL)-, (Z)-

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

AB-131/42301443 [DBID]
ZINC08384018 [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: 514.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±0.8 kJ/mol
    Flash Point: 262.3±19.5 °C
    Index of Refraction: 1.725
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 8.31
    ACD/LogD (pH 5.5): 7.07
    ACD/BCF (pH 5.5): 140290.41
    ACD/KOC (pH 5.5): 168197.70
    ACD/LogD (pH 7.4): 7.07
    ACD/BCF (pH 7.4): 140290.41
    ACD/KOC (pH 7.4): 168197.70
    Polar Surface Area: 0 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 259.3±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-007 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):  0.0007134
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -4.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.6190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4288
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2459
     BioHC Half-Life (days)     :  17.6162

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 11.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5120 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 119.3920 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.172 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.075 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): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.918E+006
      Log Koc:  6.950 

 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 = 4.614 (BCF = 4.112e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2518  hours   (104.9 days)
    Half-Life from Model Lake : 2.761E+004  hours   (1151 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.0298          2.15         1000       
   Water     2.05            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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