ChemSpider 2D Image | 2,3-Dimethylphenyl 10-undecenoate | C19H28O2

2,3-Dimethylphenyl 10-undecenoate

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID1371607

More details:






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

10-Undécénoate de 2,3-diméthylphényle [French] [ACD/IUPAC Name]
10-Undecenoic acid, 2,3-dimethylphenyl ester [ACD/Index Name]
2,3-Dimethylphenyl 10-undecenoate [ACD/IUPAC Name]
2,3-Dimethylphenyl-10-undecenoat [German] [ACD/IUPAC Name]

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

AN-652/42191225 [DBID]
ZINC02065833 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 395.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 130.6±11.0 °C
Index of Refraction: 1.496
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32167.21
ACD/KOC (pH 5.5): 58612.55
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32167.21
ACD/KOC (pH 7.4): 58612.55
Polar Surface Area: 26 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 303.3±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-006  (Modified Grain method)
    Subcooled liquid VP: 6.6E-005 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):  0.01606
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.257E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -1.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8937
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7193
   Biowin6 (MITI Non-Linear Model):   0.7579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0345
 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):  0.0088 Pa (6.6E-005 mm Hg)
  Log Koa (Koawin est  ): 8.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  7.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.00592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9907 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.986 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): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.127E+004
      Log Koc:  4.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.590E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.973  days   
  Kb Half-Life at pH 7:     309.729  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.165 (BCF = 1463)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000753 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.054  hours
    Half-Life from Model Lake :      175.7  hours   (7.321 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0769          4.74         1000       
   Water     2.14            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 2.9e+003 hr




                    

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