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ChemSpider 2D Image | 5-[(Decyloxy)carbonyl]-2-[(octyloxy)carbonyl]benzoic acid | C27H42O6

5-[(Decyloxy)carbonyl]-2-[(octyloxy)carbonyl]benzoic acid

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID106112

More details:

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

1,2,4-Benzenetricarboxylic acid, 4-decyl 1-octyl ester [ACD/Index Name]
5-[(Decyloxy)carbonyl]-2-[(octyloxy)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
5-[(Decyloxy)carbonyl]-2-[(octyloxy)carbonyl]benzoic acid [ACD/IUPAC Name]
Acide 5-[(décyloxy)carbonyl]-2-[(octyloxy)carbonyl]benzoïque [French] [ACD/IUPAC Name]
34870-88-7 [RN]
35959-76-3 [RN]
5-((Decyloxy)carbonyl)-2-((octyloxy)carbonyl)benzoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 583.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 183.1±20.8 °C
Index of Refraction: 1.504
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 9.87
ACD/LogD (pH 5.5): 7.33
ACD/BCF (pH 5.5): 59156.21
ACD/KOC (pH 5.5): 19246.16
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 10398.19
ACD/KOC (pH 7.4): 3383.00
Polar Surface Area: 90 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 441.9±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) =  9.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3.22E-009 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):  2.27e-005
       log Kow used: 9.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-010  atm-m3/mole
   Group Method:   1.20E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.696E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.06  (KowWin est)
  Log Kaw used:  -7.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2694
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1418  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2164
   Biowin6 (MITI Non-Linear Model):   0.9777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7803
 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):  4.29E-007 Pa (3.22E-009 mm Hg)
  Log Koa (Koawin est  ): 16.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99 
       Octanol/air (Koa) model:  1.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8378 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.824E+004
      Log Koc:  4.765 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.974E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.503  days   
  Kb Half-Life at pH 7:     115.028  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.049E+007  hours   (4.373E+005 days)
    Half-Life from Model Lake : 1.145E+008  hours   (4.77E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.148           10.8         1000       
   Water     3.37            360          1000       
   Soil      35.1            720          1000       
   Sediment  61.3            3.24e+003    0          
     Persistence Time: 1.45e+003 hr

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