ChemSpider 2D Image | 1,10-Decanediyl bis(3-methylbenzoate) | C26H34O4

1,10-Decanediyl bis(3-methylbenzoate)

  • Molecular FormulaC26H34O4
  • Average mass410.546 Da
  • Monoisotopic mass410.245697 Da
  • ChemSpider ID2701300

More details:

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

1,10-Decandiyl-bis(3-methylbenzoat) [German] [ACD/IUPAC Name]
1,10-Decanediyl bis(3-methylbenzoate) [ACD/IUPAC Name]
Benzoic acid, 3-methyl-, 1,10-decanediyl ester [ACD/Index Name]
Bis(3-méthylbenzoate) de 1,10-décanediyle [French] [ACD/IUPAC Name]
10-(3-methylbenzoyl)oxydecyl 3-methylbenzoate
10-[(3-methylbenzoyl)oxy]decyl 3-methylbenzoate
667886-96-6 [RN]
AC1MQXVL
AGN-PC-0KURJL
decane-1,10-diyl bis(3-methylbenzoate)
More...

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

AO-854/40764999 [DBID]
ZINC04666853 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 524.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 256.0±21.6 °C
    Index of Refraction: 1.530
    Molar Refractivity: 120.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 8.81
    ACD/LogD (pH 5.5): 7.60
    ACD/BCF (pH 5.5): 353895.34
    ACD/KOC (pH 5.5): 326180.34
    ACD/LogD (pH 7.4): 7.60
    ACD/BCF (pH 7.4): 353895.34
    ACD/KOC (pH 7.4): 326180.34
    Polar Surface Area: 53 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 390.7±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) =  8.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.0001993
       log Kow used: 8.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-007  atm-m3/mole
   Group Method:   2.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.34  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0098
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8210
   Biowin6 (MITI Non-Linear Model):   0.8079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0673
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  5.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5535 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.579E+005
      Log Koc:  5.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.136E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.028  years  
  Kb Half-Life at pH 7:      10.284  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.476 (BCF = 29.95)
       log Kow used: 8.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.634E+004  hours   (1931 days)
    Half-Life from Model Lake : 5.057E+005  hours   (2.107E+004 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       0.0975          14.6         1000       
   Water     1.76            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  64.3            8.1e+003     0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement