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ChemSpider 2D Image | Allyl 5,5-dimethylheptanoate | C12H22O2

Allyl 5,5-dimethylheptanoate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID98454

More details:






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

5,5-Diméthylheptanoate d'allyle [French] [ACD/IUPAC Name]
Allyl 5,5-dimethylheptanoate [ACD/IUPAC Name]
Allyl-5,5-dimethylheptanoat [German] [ACD/IUPAC Name]
Heptanoic acid, 5,5-dimethyl-, 2-propen-1-yl ester [ACD/Index Name]
68132-80-9 [RN]
68938-76-1 [RN]
Allyl isononylate
Allyl trimethylhexoate
PROP-2-EN-1-YL 5,5-DIMETHYLHEPTANOATE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 243.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 97.1±12.3 °C
Index of Refraction: 1.438
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 500.20
ACD/KOC (pH 5.5): 2976.11
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 500.20
ACD/KOC (pH 7.4): 2976.11
Polar Surface Area: 26 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 225.2±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0854  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.859
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-003  atm-m3/mole
   Group Method:   2.18E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.803E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -1.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8004
   Biowin6 (MITI Non-Linear Model):   0.8740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3444
 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):  10.7 Pa (0.0804 mm Hg)
  Log Koa (Koawin est  ): 5.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-007 
       Octanol/air (Koa) model:  1.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.24E-005 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6273 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.934 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600.9
      Log Koc:  2.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.800 (BCF = 631)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.815  hours
    Half-Life from Model Lake :      137.9  hours   (5.745 days)

 Removal In Wastewater Treatment:
    Total removal:              72.37  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    50.34  percent
    Total to Air:               21.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.431           5.86         1000       
   Water     8.53            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  7.17            8.1e+003     0          
     Persistence Time: 966 hr




                    

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