ChemSpider 2D Image | 2,4-Diphenyl-1-butene | C16H16

2,4-Diphenyl-1-butene

  • Molecular FormulaC16H16
  • Average mass208.298 Da
  • Monoisotopic mass208.125198 Da
  • ChemSpider ID452954

More details:

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

[1-(2-Phenylethyl)vinyl]benzene
1,1'-(1-Buten-2,4-diyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1-Butene-2,4-diyl)dibenzene [ACD/IUPAC Name]
1,1'-(1-Butène-2,4-diyl)dibenzène [French] [ACD/IUPAC Name]
1,1'-but-1-ene-2,4-diyldibenzene
16606-47-6 [RN]
1-Butene, 2,4-diphenyl
2,4-Diphenyl-1-butene
Benzene, 1,1'-(1-methylene-1,3-propanediyl)bis- [ACD/Index Name]
(3-phenylbut-3-en-1-yl)benzene
More...

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

557SU9B24T [DBID]
C14562 [DBID]
UNII:557SU9B24T [DBID]
UNII-557SU9B24T [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.8±0.8 kJ/mol
Flash Point: 144.9±11.7 °C
Index of Refraction: 1.569
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4368.28
ACD/KOC (pH 5.5): 14038.72
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4368.28
ACD/KOC (pH 7.4): 14038.72
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 212.5±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000817  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  0.6035
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.711E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -1.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9592
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1807
   Biowin6 (MITI Non-Linear Model):   0.1274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9722
     BioHC Half-Life (days)     :   9.3806

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 7.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  5.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.000452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3759 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.126 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.351E+004
      Log Koc:  4.803 

 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 = 3.644 (BCF = 4403)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000464 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.294  hours
    Half-Life from Model Lake :        157  hours   (6.54 days)

 Removal In Wastewater Treatment:
    Total removal:              90.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    88.37  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0516          1.37         1000       
   Water     5.15            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  42.6            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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