ChemSpider 2D Image | 1,3-Bis(1-phenylvinyl)benzene | C22H18

1,3-Bis(1-phenylvinyl)benzene

  • Molecular FormulaC22H18
  • Average mass282.378 Da
  • Monoisotopic mass282.140839 Da
  • ChemSpider ID106012

More details:

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

1,3-bis(1-phenylethenyl)benzene
1,3-Bis(1-phenylvinyl)benzene [ACD/IUPAC Name]
1,3-Bis(1-phénylvinyl)benzène [French] [ACD/IUPAC Name]
1,3-Bis(1-phenylvinyl)benzol [German] [ACD/IUPAC Name]
34241-86-6 [RN]
Benzene, 1,3-bis(1-phenylethenyl)- [ACD/Index Name]
1-(2,2-Dimethyl-1a,7b-dihydro-2H-1,3-dioxa-cyclopropa[a]naphthalen-6-yl)-ethanone
54378-43-7 [RN]
55945-60-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 65.4±0.8 kJ/mol
Flash Point: 207.0±18.7 °C
Index of Refraction: 1.603
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50270.20
ACD/KOC (pH 5.5): 80682.66
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50270.20
ACD/KOC (pH 7.4): 80682.66
Polar Surface Area: 0 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 274.2±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-006  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  0.2021
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.537E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -3.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0118
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3577
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7992
     BioHC Half-Life (days)     :   6.2974

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.0815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1898 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.399998 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.743 Min
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.195E+006
      Log Koc:  6.342 

 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 = 3.705 (BCF = 5068)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      348.1  hours   (14.51 days)
    Half-Life from Model Lake :       3939  hours   (164.1 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.01            0.444        1000       
   Water     5.62            900          1000       
   Soil      40.8            1.8e+003     1000       
   Sediment  53.5            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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