ChemSpider 2D Image | MFCD00010460 | C20H38O3

MFCD00010460

  • Molecular FormulaC20H38O3
  • Average mass326.514 Da
  • Monoisotopic mass326.282104 Da
  • ChemSpider ID67516

More details:

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

2082-76-0 [RN]
218-213-4 [EINECS]
Anhydride décanoïque [French] [ACD/IUPAC Name]
Capric anhydride
Decanoic anhydride [ACD/IUPAC Name]
decanoyl decanoate
Decansäureanhydrid [German] [ACD/IUPAC Name]
MFCD00010460
[2082-76-0] [RN]
Decanoic acid, 1,1'-anhydride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

284688_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 392.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 165.1±5.2 °C
Index of Refraction: 1.450
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 8.31
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 787304.94
ACD/LogD (pH 7.4): 8.31
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 787304.94
Polar Surface Area: 43 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 359.3±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00014  (Modified Grain method)
    MP  (exp database):  24.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.005194
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -0.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8090
   Biowin2 (Non-Linear Model)     :   0.8869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9148  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5322
   Biowin6 (MITI Non-Linear Model):   0.5025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4573
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 8.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  3.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.00275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3011 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.512E+004
      Log Koc:  4.180 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.057E+002  L/mol-sec
  Kb Half-Life at pH 8:      19.073  minutes
  Kb Half-Life at pH 7:       3.179  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.926 (BCF = 843.6)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00332 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.163  hours
    Half-Life from Model Lake :      175.1  hours   (7.296 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           12.6         1000       
   Water     3.95            360          1000       
   Soil      28.9            720          1000       
   Sediment  66.7            3.24e+003    0          
     Persistence Time: 1.2e+003 hr

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