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Search term: MF = 'C_{26}H_{46}O_{4}'
ChemSpider 2D Image | Di-9-decen-1-yl (2S,3S)-2,3-dimethylsuccinate | C26H46O4

Di-9-decen-1-yl (2S,3S)-2,3-dimethylsuccinate

  • Molecular FormulaC26H46O4
  • Average mass422.641 Da
  • Monoisotopic mass422.339600 Da
  • ChemSpider ID9201419

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2,3-Diméthylsuccinate de di-9-décén-1-yle [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-dimethyl-, di-9-decen-1-yl ester, (2S,3S)- [ACD/Index Name]
Di-9-decen-1-yl (2S,3S)-2,3-dimethylsuccinate [ACD/IUPAC Name]
Di-9-decen-1-yl-(2S,3S)-2,3-dimethylsuccinat [German] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 489.8±38.0 °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: 229.4±25.2 °C
Index of Refraction: 1.463
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 9.44
ACD/LogD (pH 5.5): 8.47
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 959341.38
ACD/LogD (pH 7.4): 8.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 959341.38
Polar Surface Area: 53 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 455.6±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) =  9.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  9.33e-006
       log Kow used: 9.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1165e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.987E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.81  (KowWin est)
  Log Kaw used:  -2.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8695
   Biowin6 (MITI Non-Linear Model):   0.8908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6636
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3445 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.659 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.455E+005
      Log Koc:  5.737 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.457E-005  L/mol-sec
  Kb Half-Life at pH 8:     894.050  years  
  Kb Half-Life at pH 7:    8940.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      87.46  hours   (3.644 days)
    Half-Life from Model Lake :       1127  hours   (46.94 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.037           2.57         1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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