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ChemSpider 2D Image | (2-Phenyl-1-butene-1,1-diyl)di-4,1-phenylene bisacrylate | C28H24O4

(2-Phenyl-1-butene-1,1-diyl)di-4,1-phenylene bisacrylate

  • Molecular FormulaC28H24O4
  • Average mass424.488 Da
  • Monoisotopic mass424.167450 Da
  • ChemSpider ID115539

More details:






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

(2-Phenyl-1-buten-1,1-diyl)di-4,1-phenylen-bisacrylat [German] [ACD/IUPAC Name]
(2-Phenyl-1-butene-1,1-diyl)di-4,1-phenylene bisacrylate [ACD/IUPAC Name]
(2-Phenylbut-1-ene-1,1-diyl)di-4,1-phenylene bisacrylate
2-Propenoic acid, (2-phenyl-1-buten-1-ylidene)di-4,1-phenylene ester [ACD/Index Name]
Bisacrylate de (2-phényl-1-butène-1,1-diyl)di-4,1-phénylène [French] [ACD/IUPAC Name]
1,1-Bappe
1,1-BIS(4-ACRYLOYLOXYPHENYL)-02-PHENYLBUT-1-ENE
1,1-bis(4-acryloyloxyphenyl)-2-phenylbut-1-ene
110008-64-5 [RN]
2-Propanoic acid, (2-phenyl-1-butenylidene)di-4,1-phenylene ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 279.2±28.5 °C
Index of Refraction: 1.589
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32550.81
ACD/KOC (pH 5.5): 59112.05
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32550.81
ACD/KOC (pH 7.4): 59112.05
Polar Surface Area: 53 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 373.9±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.46E-008 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):  0.006991
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.743E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -7.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0219
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3305
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3373
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 14.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  34.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1256 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.949951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.839 Min
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.877E+006
      Log Koc:  6.274 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.359E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.597  days   
  Kb Half-Life at pH 7:      95.974  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.249 (BCF = 1.775e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.6E+006  hours   (1.083E+005 days)
    Half-Life from Model Lake : 2.836E+007  hours   (1.182E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       0.000238        0.0139       1000       
   Water     2.8             900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.1            8.1e+003     0          
     Persistence Time: 2.79e+003 hr




                    

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