ChemSpider 2D Image | AN-9 | C10H18O4

AN-9

  • Molecular FormulaC10H18O4
  • Average mass202.247 Da
  • Monoisotopic mass202.120514 Da
  • ChemSpider ID54751

More details:

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

(PIVALOYLOXY)METHYL BUTYRATE
[(2,2-dimethylpropanoyl)oxy]methyl butanoate
[(2,2-Dimethylpropanoyl)oxy]methyl butyrate [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methylbutyrat [German] [ACD/IUPAC Name]
122110-53-6 [RN]
37380-45-3 [RN]
55VNK5440P
AN-9
Butanoic acid, (2,2-dimethyl-1-oxopropoxy)methyl ester [ACD/Index Name]
Butyrate de [(2,2-diméthylpropanoyl)oxy]méthyle [French] [ACD/IUPAC Name]
More...

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

BRN 4861411 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 249.3±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 113.0±18.2 °C
    Index of Refraction: 1.431
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 26.04
    ACD/KOC (pH 5.5): 358.90
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 26.04
    ACD/KOC (pH 7.4): 358.90
    Polar Surface Area: 53 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 200.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.254  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  502.4
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1710.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -4.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0154
   Biowin6 (MITI Non-Linear Model):   0.9659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6052
 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):  31.1 Pa (0.233 mm Hg)
  Log Koa (Koawin est  ): 6.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-008 
       Octanol/air (Koa) model:  6.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-006 
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  5.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5651 E-12 cm3/molecule-sec
      Half-Life =     2.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.86
      Log Koc:  1.396 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.647E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.207  days   
  Kb Half-Life at pH 7:      12.069  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.039 (BCF = 10.93)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      485.5  hours   (20.23 days)
    Half-Life from Model Lake :       5416  hours   (225.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.05            56.2         1000       
   Water     27.9            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.136           3.24e+003    0          
     Persistence Time: 463 hr

    Click to predict properties on the Chemicalize site


    Advertisement