ChemSpider 2D Image | decyl 3-decoxypropanoate | C23H46O3

decyl 3-decoxypropanoate

  • Molecular FormulaC23H46O3
  • Average mass370.609 Da
  • Monoisotopic mass370.344696 Da
  • ChemSpider ID220669

More details:






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

Decyl-3-(decyloxy)propanoat [German] [ACD/IUPAC Name]

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

NCIOpen2_008777 [DBID]
NSC405473 [DBID]
NSC72806 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 452.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 164.7±12.8 °C
Index of Refraction: 1.449
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 9.68
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4415801.00
ACD/LogD (pH 7.4): 9.68
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4415801.00
Polar Surface Area: 36 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 418.0±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) =  8.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-007  (Modified Grain method)
    Subcooled liquid VP: 5.47E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.000108
       log Kow used: 8.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-004  atm-m3/mole
   Group Method:   1.20E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.073E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.94  (KowWin est)
  Log Kaw used:  -1.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6148
   Biowin2 (Non-Linear Model)     :   0.8893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1084  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9439
   Biowin6 (MITI Non-Linear Model):   0.9424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4759
 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):  0.000729 Pa (5.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00411 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8898 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.252E+004
      Log Koc:  4.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.949E-002  L/mol-sec
  Kb Half-Life at pH 8:     272.008  days   
  Kb Half-Life at pH 7:       7.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.654 (BCF = 4.511)
       log Kow used: 8.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.00012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.36  hours
    Half-Life from Model Lake :      285.3  hours   (11.89 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           6.13         1000       
   Water     3.72            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.26e+003 hr




                    

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