ChemSpider 2D Image | 1,5-pentanediyl bismethacrylate | C13H20O4

1,5-pentanediyl bismethacrylate

  • Molecular FormulaC13H20O4
  • Average mass240.296 Da
  • Monoisotopic mass240.136154 Da
  • ChemSpider ID75469

More details:






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

1,1′-(1,5-Pentanediyl) bis(2-methyl-2-propenoate)
1,5-Pentandiyl-bis(2-methylacrylat) [German] [ACD/IUPAC Name]
1,5-Pentanediyl bis(2-methylacrylate) [ACD/IUPAC Name]
1,5-pentanediyl bismethacrylate
13675-34-8 [RN]
2-Propenoic acid, 2-methyl-, 1,5-pentanediyl ester [ACD/Index Name]
Bis(2-méthylacrylate) de 1,5-pentanediyle [French] [ACD/IUPAC Name]
Pentane-1,5-diyl bis(2-methylacrylate)
1,5-Pentane dimethacrylate
1,5-Pentanediol dimethacrylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 7047 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 318.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 149.7±21.6 °C
Index of Refraction: 1.454
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.45
ACD/KOC (pH 5.5): 1235.40
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.45
ACD/KOC (pH 7.4): 1235.40
Polar Surface Area: 53 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 239.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.011  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.18
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-007  atm-m3/mole
   Group Method:   1.04E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -4.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9574
   Biowin6 (MITI Non-Linear Model):   0.9416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8565
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.49 Pa (0.0112 mm Hg)
  Log Koa (Koawin est  ): 8.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-006 
       Octanol/air (Koa) model:  3.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-005 
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.00259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1674 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.4
      Log Koc:  2.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.454E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.027  years  
  Kb Half-Life at pH 7:      40.268  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.135 (BCF = 136.5)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      874.3  hours   (36.43 days)
    Half-Life from Model Lake :       9667  hours   (402.8 days)

 Removal In Wastewater Treatment:
    Total removal:              17.86  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.375           3.93         1000       
   Water     24.2            360          1000       
   Soil      73.9            720          1000       
   Sediment  1.56            3.24e+003    0          
     Persistence Time: 471 hr




                    

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