Found 12 results

Search term: MF = 'C_{25}H_{50}O_{5}'
ChemSpider 2D Image | 1,3,4-Trimethoxy-2-butanyl stearate | C25H50O5

1,3,4-Trimethoxy-2-butanyl stearate

  • Molecular FormulaC25H50O5
  • Average mass430.661 Da
  • Monoisotopic mass430.365814 Da
  • ChemSpider ID548657

More details:

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

1,3,4-Trimethoxy-2-butanyl stearate [ACD/IUPAC Name]
1,3,4-Trimethoxy-2-butanylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, 2,3-dimethoxy-1-(methoxymethyl)propyl ester [ACD/Index Name]
Octadecanoic acid, 2,3-dimethoxy-1-methoxymethyl-propyl ester
Stéarate de 1,3,4-triméthoxy-2-butanyle [French] [ACD/IUPAC Name]
2,3-Dimethoxy-1-(methoxymethyl)propyl stearate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 490.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 203.3±28.8 °C
Index of Refraction: 1.450
Molar Refractivity: 124.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 8.80
ACD/LogD (pH 5.5): 8.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1142921.25
ACD/LogD (pH 7.4): 8.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1142921.25
Polar Surface Area: 54 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 464.5±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-008  (Modified Grain method)
    Subcooled liquid VP: 8.32E-007 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):  0.001243
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-008  atm-m3/mole
   Group Method:   8.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2170
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5688
   Biowin6 (MITI Non-Linear Model):   0.4567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2637
 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):  0.000111 Pa (8.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5590 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2146
      Log Koc:  3.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.953 (BCF = 897.7)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.4E+006  hours   (5.833E+004 days)
    Half-Life from Model Lake : 1.527E+007  hours   (6.363E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00581         4.24         1000       
   Water     1.73            900          1000       
   Soil      39.6            1.8e+003     1000       
   Sediment  58.7            8.1e+003     0          
     Persistence Time: 3.92e+003 hr

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