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Search term: 115491-93-5 (Found by approved synonym)

ChemSpider 2D Image | 4390381 | C8H10O5

4390381

  • Molecular FormulaC8H10O5
  • Average mass186.162 Da
  • Monoisotopic mass186.052826 Da
  • ChemSpider ID3586666

More details:






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

(Alloc)2O
115491-93-5 [RN]
4390381
Carbonic acid, 2-propen-1-yl (2-propen-1-yloxy)carbonyl ester [ACD/Index Name]
Diallyl dicarbonate [ACD/IUPAC Name]
Diallyl Pyrocarbonate
Diallyldicarbonat [German] [ACD/IUPAC Name]
Dicarbonate de diallyle [French] [ACD/IUPAC Name]
MFCD00077721
[115491-93-5]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

32596_FLUKA [DBID]
367230_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 234.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.5±24.3 °C
Index of Refraction: 1.447
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.72
ACD/KOC (pH 5.5): 163.96
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.72
ACD/KOC (pH 7.4): 163.96
Polar Surface Area: 62 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 164.1±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0332  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9939
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3119.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.183E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -1.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.1396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4469
 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):  4.29 Pa (0.0322 mm Hg)
  Log Koa (Koawin est  ): 2.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-007 
       Octanol/air (Koa) model:  5.4E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.59E-005 
       Octanol/air (Koa) model:  4.32E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5888 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.309 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): 4.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.2
      Log Koc:  1.521 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.00077 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.43  hours
    Half-Life from Model Lake :      140.9  hours   (5.871 days)

 Removal In Wastewater Treatment:
    Total removal:              26.10  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.40  percent
    Total to Air:               24.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.1             3.29         1000       
   Water     66.9            360          1000       
   Soil      29.8            720          1000       
   Sediment  0.131           3.24e+003    0          
     Persistence Time: 110 hr




                    

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