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ChemSpider 2D Image | Dimethyl 5-(2,5,8,11-tetraoxatridecan-13-yloxy)isophthalate | C19H28O9

Dimethyl 5-(2,5,8,11-tetraoxatridecan-13-yloxy)isophthalate

  • Molecular FormulaC19H28O9
  • Average mass400.420 Da
  • Monoisotopic mass400.173340 Da
  • ChemSpider ID17279009

More details:






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

1,3-Benzenedicarboxylic acid, 5-(3,6,9,12-tetraoxatridec-1-yloxy)-, dimethyl ester [ACD/Index Name]
5-(2,5,8,11-Tétraoxatridécan-13-yloxy)isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-(2,5,8,11-tetraoxatridecan-13-yloxy)isophthalate [ACD/IUPAC Name]
Dimethyl-5-(2,5,8,11-tetraoxatridecan-13-yloxy)isophthalat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 210.9±28.8 °C
Index of Refraction: 1.492
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 80.71
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.24
ACD/KOC (pH 7.4): 80.71
Polar Surface Area: 99 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 346.7±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  853.3
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-016  atm-m3/mole
   Group Method:   1.04E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.977E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -13.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3523
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7661  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8307
   Biowin6 (MITI Non-Linear Model):   0.6472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0117
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 14.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  34.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3792 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.695E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.711  days   
  Kb Half-Life at pH 7:     217.114  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.127E+015  hours   (4.694E+013 days)
    Half-Life from Model Lake : 1.229E+016  hours   (5.121E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.45e-011       4.4          1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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