ChemSpider 2D Image | 1,4-Butanediol Diacrylate | C10H14O4

1,4-Butanediol Diacrylate

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID63781

More details:






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

1,4-Butandiyl-bisacrylat [German] [ACD/IUPAC Name]
1,4-Butanediol Diacrylate
1,4-Butanediyl bisacrylate [ACD/IUPAC Name]
1070-70-8 [RN]
213-979-6 [EINECS]
2-Propenoic acid, 1,4-butanediyl ester [ACD/Index Name]
Bisacrylate de 1,4-butanediyle [French] [ACD/IUPAC Name]
Butane-1,4-diyl bisacrylate
butane-1,4-diyl bisprop-2-enoate
MFCD00014940 [MDL number]
More...

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

53P6JR1A3R [DBID]
411744_ALDRICH [DBID]
BRN 1777487 [DBID]
CCRIS 7042 [DBID]
SR 213 [DBID]
UNII:53P6JR1A3R [DBID]
UNII-53P6JR1A3R [DBID]
ZINC02004470 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 126.2±21.0 °C
Index of Refraction: 1.451
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.72
ACD/KOC (pH 5.5): 315.13
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.72
ACD/KOC (pH 7.4): 315.13
Polar Surface Area: 53 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 190.8±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.11  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  83 @ 0.3 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  724.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-007  atm-m3/mole
   Group Method:   1.86E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.962E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -4.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0015
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0415  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0447
   Biowin6 (MITI Non-Linear Model):   0.9730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8426
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 7.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  2.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  0.000222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9123 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.152 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): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.09
      Log Koc:  1.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.845E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.191  years  
  Kb Half-Life at pH 7:      11.906  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.914 (BCF = 8.208)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.432E+004  hours   (1847 days)
    Half-Life from Model Lake : 4.836E+005  hours   (2.015E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.252           9.11         1000       
   Water     24.2            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.0956          3.24e+003    0          
     Persistence Time: 606 hr




                    

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