ChemSpider 2D Image | DIALLYL DIGLYCOL CARBONATE | C12H18O7

DIALLYL DIGLYCOL CARBONATE

  • Molecular FormulaC12H18O7
  • Average mass274.267 Da
  • Monoisotopic mass274.105255 Da
  • ChemSpider ID8541

More details:






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

142-22-3 [RN]
205-528-7 [EINECS]
Biscarbonate de diallyle et d'oxydi-2,1-éthanediyle [French] [ACD/IUPAC Name]
Carbonic acid, oxydi-2,1-ethanediyl di-2-propen-1-yl ester [ACD/Index Name]
DIALLYL DIGLYCOL CARBONATE
Diallyl oxydi-2,1-ethanediyl biscarbonate [ACD/IUPAC Name]
Diallyl oxydiethane-2,1-diyl biscarbonate
Diallyl-oxydi-2,1-ethandiylbiscarbonat [German] [ACD/IUPAC Name]
oxydiethane-2,1-diyl diprop-2-en-1-yl biscarbonate
[142-22-3]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ5T8CR88I [DBID]
AI3-07498 [DBID]
BRN 1803874 [DBID]
CR 307 [DBID]
CR 39 [DBID]
CR-39 [DBID]
HSDB 5638 [DBID]
NSC 5246 [DBID]
NSC5246 [DBID]
ORMA 1000 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 337.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 145.3±26.5 °C
Index of Refraction: 1.455
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.82
ACD/KOC (pH 5.5): 203.89
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.82
ACD/KOC (pH 7.4): 203.89
Polar Surface Area: 80 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 242.9±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-005  (Modified Grain method)
    MP  (exp database):  -4 deg C
    BP  (exp database):  161 @ 4 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  831.3
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  615.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.804E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -5.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2696
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2313
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2936
 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):  0.00861 Pa (6.46E-005 mm Hg)
  Log Koa (Koawin est  ): 6.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000348 
       Octanol/air (Koa) model:  1.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  8.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2806 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.11
      Log Koc:  1.852 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.488 (BCF = 3.077)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5215  hours   (217.3 days)
    Half-Life from Model Lake : 5.703E+004  hours   (2376 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           2.68         1000       
   Water     40.1            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 701 hr




                    

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