ChemSpider 2D Image | 10-Undecenyl 4-chlorobenzoate | C18H25ClO2

10-Undecenyl 4-chlorobenzoate

  • Molecular FormulaC18H25ClO2
  • Average mass308.843 Da
  • Monoisotopic mass308.154297 Da
  • ChemSpider ID510211

More details:

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

10-Undecen-1-yl 4-chlorobenzoate [ACD/IUPAC Name]
10-Undecen-1-yl-4-chlorbenzoat [German] [ACD/IUPAC Name]
10-Undecenyl 4-chlorobenzoate
4-Chlorobenzoate de 10-undécén-1-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 10-undecen-1-yl ester [ACD/Index Name]
4-Chlorobenzoic acid, 10-undecenyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 382.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.2±15.8 °C
Index of Refraction: 1.506
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43910.14
ACD/KOC (pH 5.5): 73236.97
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43910.14
ACD/KOC (pH 7.4): 73236.97
Polar Surface Area: 26 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 299.4±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-006  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  0.007049
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-004  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -1.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5923
   Biowin2 (Non-Linear Model)     :   0.6653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6394
   Biowin6 (MITI Non-Linear Model):   0.5666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2373
 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):  0.00596 Pa (4.47E-005 mm Hg)
  Log Koa (Koawin est  ): 9.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000503 
       Octanol/air (Koa) model:  0.000327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  0.0255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6217 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.239 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): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.72E+004
      Log Koc:  4.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.555E-002  L/mol-sec
  Kb Half-Life at pH 8:     176.109  days   
  Kb Half-Life at pH 7:       4.822  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.971 (BCF = 935.8)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.793  hours
    Half-Life from Model Lake :      243.3  hours   (10.14 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0754          5.05         1000       
   Water     2.04            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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