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Search term: MF = 'C_{26}H_{46}O_{4}'
ChemSpider 2D Image | 2-[(1-Octadecen-9-yloxy)carbonyl]cyclohexanecarboxylic acid | C26H46O4

2-[(1-Octadecen-9-yloxy)carbonyl]cyclohexanecarboxylic acid

  • Molecular FormulaC26H46O4
  • Average mass422.641 Da
  • Monoisotopic mass422.339600 Da
  • ChemSpider ID19976833

More details:

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

1,2-Cyclohexanedicarboxylic acid, mono[1-(7-octen-1-yl)decyl] ester [ACD/Index Name]
2-[(1-Octadecen-9-yloxy)carbonyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-[(1-Octadecen-9-yloxy)carbonyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
2-[(Octadec-1-en-9-yloxy)carbonyl]cyclohexanecarboxylic acid
262-223-1 [EINECS]
Acide 2-[(1-octadécén-9-yloxy)carbonyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
2-[(OCTADEC-1-EN-9-YLOXY)CARBONYL]CYCLOHEXANE-1-CARBOXYLIC ACID
60412-98-8 [RN]
octadecen-9-yl hydrogen cyclohexane-1,2-dicarboxylate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 167.4±23.6 °C
Index of Refraction: 1.482
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.44
ACD/LogD (pH 5.5): 8.16
ACD/BCF (pH 5.5): 501810.31
ACD/KOC (pH 5.5): 198211.42
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 8023.06
ACD/KOC (pH 7.4): 3169.05
Polar Surface Area: 64 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 432.4±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) =  9.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.67E-008 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):  1.707e-005
       log Kow used: 9.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001096 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-007  atm-m3/mole
   Group Method:   3.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.96  (KowWin est)
  Log Kaw used:  -5.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9016
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0683  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1216  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7436
   Biowin6 (MITI Non-Linear Model):   0.6480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3737
 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):  4.89E-006 Pa (3.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.613 
       Octanol/air (Koa) model:  251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7009 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.150 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.109E+005
      Log Koc:  5.324 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.602E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.553  years  
  Kb Half-Life at pH 7:      25.532  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.821E+004  hours   (1592 days)
    Half-Life from Model Lake :  4.17E+005  hours   (1.738E+004 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       0.111           3.62         1000       
   Water     3.64            360          1000       
   Soil      30              720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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