ChemSpider 2D Image | MFCD00008594 | C12H18O4

MFCD00008594

  • Molecular FormulaC12H18O4
  • Average mass226.269 Da
  • Monoisotopic mass226.120514 Da
  • ChemSpider ID15540

More details:






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

1,4-Butandiyl-bis(2-methylacrylat) [German] [ACD/IUPAC Name]
1,4-Butanediol dimethacrylate
1,4-Butanediyl bis(2-methylacrylate) [ACD/IUPAC Name]
254-080-9 [EINECS]
2-Propenoic acid, 2-methyl-, 1,4-butanediyl ester [ACD/Index Name]
38684-65-0 [RN]
Bis(2-méthylacrylate) de 1,4-butanediyle [French] [ACD/IUPAC Name]
Butane-1,4-diyl bis(2-methylacrylate)
BUTANEDIOL DIMETHACRYLATE
MFCD00008594
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KX6732HE0U [DBID]
234958_ALDRICH [DBID]
CCRIS 7046 [DBID]
HSDB 5467 [DBID]
UNII:KX6732HE0U [DBID]
UNII-KX6732HE0U [DBID]
X 970 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 292.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 141.9±21.6 °C
Index of Refraction: 1.453
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.89
ACD/KOC (pH 5.5): 786.20
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.89
ACD/KOC (pH 7.4): 786.20
Polar Surface Area: 53 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 223.4±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    MP  (exp database):  226.28 deg C
    BP  (exp database):  132-134 @ 4 mm Hg deg C
    Subcooled liquid VP: 0.0269 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):  60.01
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-007  atm-m3/mole
   Group Method:   7.39E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.278E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -4.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9882
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9792  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9497
   Biowin6 (MITI Non-Linear Model):   0.9403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8305
 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):  3.59 Pa (0.0269 mm Hg)
  Log Koa (Koawin est  ): 7.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-007 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-005 
       Mackay model           :  6.69E-005 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7543 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.002 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): 4.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.37
      Log Koc:  1.966 

 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 = 1.757 (BCF = 57.16)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1193  hours   (49.72 days)
    Half-Life from Model Lake : 1.314E+004  hours   (547.7 days)

 Removal In Wastewater Treatment:
    Total removal:               7.71  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.385           4.01         1000       
   Water     24.9            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.596           3.24e+003    0          
     Persistence Time: 466 hr




                    

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