ChemSpider 2D Image | 1,6-DIPHENYLHEXATRIENE | C18H16

1,6-DIPHENYLHEXATRIENE

  • Molecular FormulaC18H16
  • Average mass232.320 Da
  • Monoisotopic mass232.125198 Da
  • ChemSpider ID4525932
  • Double-bond stereo - Double-bond stereo


More details:






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

[(1E,3E,5E)-6-Phenyl-1,3,5-hexatrienyl]benzene
1,1'-[(1E,3E,5E)-1,3,5-Hexatrien-1,6-diyl]dibenzol [German] [ACD/IUPAC Name]
1,1'-[(1E,3E,5E)-1,3,5-Hexatriene-1,6-diyl]dibenzene [ACD/IUPAC Name]
1,1'-[(1E,3E,5E)-1,3,5-Hexatriène-1,6-diyl]dibenzène [French] [ACD/IUPAC Name]
1,3,5-Hexatriene, 1,6-diphenyl-
1,6-DIPHENYL-1,3,5-HEXATRIENE
1,6-diphenylhexa-1,3,5-triene
1,6-DIPHENYLHEXATRIENE
all-trans-1,6-diphenyl-1,3,5-hexatriene
Benzene, 1,1'- (1,3,5-hexatriene-1,6-diyl)bis-
More...

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

43050_FLUKA [DBID]
AIDS017520 [DBID]
AIDS-017520 [DBID]
D208000_ALDRICH [DBID]
NSC 90479 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 407.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 63.3±0.8 kJ/mol
Flash Point: 221.0±11.1 °C
Index of Refraction: 1.649
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2744.08
ACD/KOC (pH 5.5): 10064.68
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2744.08
ACD/KOC (pH 7.4): 10064.68
Polar Surface Area: 0 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 225.9±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000125 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):  0.198
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-004  atm-m3/mole
   Group Method:   9.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.044E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -2.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8931
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1403
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1230
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7019
     BioHC Half-Life (days)     :   5.0335

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0167 Pa (0.000125 mm Hg)
  Log Koa (Koawin est  ): 8.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  3.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00646 
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3063 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 178.7663 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.770000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.820000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.554 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.327 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.41E+005
      Log Koc:  5.382 

 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 = 3.965 (BCF = 9228)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      97.51  hours   (4.063 days)
    Half-Life from Model Lake :       1192  hours   (49.65 days)

 Removal In Wastewater Treatment:
    Total removal:              92.40  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0183          0.941        1000       
   Water     3.84            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  61.2            8.1e+003     0          
     Persistence Time: 2.48e+003 hr




                    

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