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ChemSpider 2D Image | 2,3-Bis(acryloyloxy)propanoic acid | C9H10O6

2,3-Bis(acryloyloxy)propanoic acid

  • Molecular FormulaC9H10O6
  • Average mass214.172 Da
  • Monoisotopic mass214.047745 Da
  • ChemSpider ID129084

More details:

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

2,3-Bis(acryloyloxy)propanoic acid [ACD/IUPAC Name]
2,3-Bis(acryloyloxy)propansäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 1-carboxy-1,2-ethanediyl ester [ACD/Index Name]
Acide 2,3-bis(acryloyloxy)propanoïque [French] [ACD/IUPAC Name]
2-Propenoic acid, 1,2-dihydro-6-nitro-, trans-
91828-79-4 [RN]
DAPS
α,β-Diacryloxypropionic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 353.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.8±6.0 kJ/mol
Flash Point: 139.4±18.6 °C
Index of Refraction: 1.482
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 169.3±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00201  (Modified Grain method)
    Subcooled liquid VP: 0.00207 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):  5.136e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4447e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -9.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0666
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3709  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3822  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9795
   Biowin6 (MITI Non-Linear Model):   0.9464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7856
 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):  0.276 Pa (0.00207 mm Hg)
  Log Koa (Koawin est  ): 9.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000392 
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6316 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.431 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): 0.000631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.149E-002  L/mol-sec
  Kb Half-Life at pH 8:     112.212  days   
  Kb Half-Life at pH 7:       3.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+008  hours   (4.402E+006 days)
    Half-Life from Model Lake : 1.153E+009  hours   (4.802E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000283        9.54         1000       
   Water     33.7            208          1000       
   Soil      66.3            416          1000       
   Sediment  0.0593          1.87e+003    0          
     Persistence Time: 390 hr

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