ChemSpider 2D Image | vinyl neodecanoate | C12H22O2

vinyl neodecanoate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID58783

More details:

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

2,2-Diméthyloctanoate de vinyle [French] [ACD/IUPAC Name]
51000-52-3 [RN]
ethenyl 2,2-dimethyloctanoate
MFCD07798676 [MDL number]
Octanoic acid, 2,2-dimethyl-, ethenyl ester [ACD/Index Name]
Vinyl 2,2-dimethyloctanoate [ACD/IUPAC Name]
vinyl neodecanoate
Vinyl-2,2-dimethyloctanoat [German] [ACD/IUPAC Name]
ethenyl neodecanoate
Exxar neo 10
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9NDY01YYPT [DBID]
UNII:9NDY01YYPT [DBID]
134481_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strongoxidizing agents, zinc, copper, copper alloys. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, rubber gloves, adequate ventilation. OU Chemical Safety Data (No longer updated) More details

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

Density: 0.9±0.1 g/cm3
Boiling Point: 241.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 81.5±8.0 °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: 4.61
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1636.95
ACD/KOC (pH 5.5): 6953.51
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1636.95
ACD/KOC (pH 7.4): 6953.51
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 :   1.12E-002  atm-m3/mole
   Group Method:   Incomplete
 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:  -0.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9874  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9062  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8004
   Biowin6 (MITI Non-Linear Model):   0.8740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0266
 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):  10.7 Pa (0.0804 mm Hg)
  Log Koa (Koawin est  ): 4.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-007 
       Octanol/air (Koa) model:  1.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.24E-005 
       Octanol/air (Koa) model:  1.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6029 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.820 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  621
      Log Koc:  2.793 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.740E-002  L/mol-sec
  Kb Half-Life at pH 8:     292.807  days   
  Kb Half-Life at pH 7:       8.017  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:  0.0112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.511  hours
    Half-Life from Model Lake :      134.6  hours   (5.607 days)

 Removal In Wastewater Treatment:
    Total removal:              88.04  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    41.67  percent
    Total to Air:               46.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            7.29         1000       
   Water     15.5            360          1000       
   Soil      76.6            720          1000       
   Sediment  6.62            3.24e+003    0          
     Persistence Time: 398 hr

Click to predict properties on the Chemicalize site


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