ChemSpider 2D Image | 2,2-Propanediyldi-4,1-phenylene bisacrylate | C21H20O4

2,2-Propanediyldi-4,1-phenylene bisacrylate

  • Molecular FormulaC21H20O4
  • Average mass336.381 Da
  • Monoisotopic mass336.136169 Da
  • ChemSpider ID8307357

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

2,2-Propandiyldi-4,1-phenylen-bisacrylat [German] [ACD/IUPAC Name]
2,2-Propanediyldi-4,1-phenylene bisacrylate [ACD/IUPAC Name]
2-Propenoic acid, (1-methylethylidene)di-4,1-phenylene ester [ACD/Index Name]
Bisacrylate de 2,2-propanediyldi-4,1-phénylène [French] [ACD/IUPAC Name]
Propane-2,2-diyldi-4,1-phenylene bisacrylate
2,2-bis(4-acryloyloxyphenyl)-propane
2,2-Bis(4-acryloyloxyphenyl)propane
4-{2-[4-(PROP-2-ENOYLOXY)PHENYL]PROPAN-2-YL}PHENYL PROP-2-ENOATE
4491-03-6 [RN]
4491-03-6, [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06.03.4491 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 474.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 236.7±24.4 °C
    Index of Refraction: 1.549
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1739.39
    ACD/KOC (pH 5.5): 7262.28
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1739.39
    ACD/KOC (pH 7.4): 7262.28
    Polar Surface Area: 53 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 301.2±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-006  (Modified Grain method)
    Subcooled liquid VP: 9.66E-006 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):  1.06
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.852E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -5.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.3267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5182
 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):  0.00129 Pa (9.66E-006 mm Hg)
  Log Koa (Koawin est  ): 10.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.0057 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0776 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.313 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0552 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.123 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.054E+004
      Log Koc:  4.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.189E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.149  days   
  Kb Half-Life at pH 7:     191.493  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.770 (BCF = 588.7)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.149E+004  hours   (1312 days)
    Half-Life from Model Lake : 3.437E+005  hours   (1.432E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.56  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.137           9.06         1000       
   Water     12.2            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  9.36            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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