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Search term: MF = 'C_{18}H_{21}ClO_{2}'
ChemSpider 2D Image | 2,6-Dimethyl-1-nonen-3-yn-5-yl 4-chlorobenzoate | C18H21ClO2

2,6-Dimethyl-1-nonen-3-yn-5-yl 4-chlorobenzoate

  • Molecular FormulaC18H21ClO2
  • Average mass304.811 Da
  • Monoisotopic mass304.123016 Da
  • ChemSpider ID462631

More details:

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

2,6-Dimethyl-1-nonen-3-in-5-yl-4-chlorbenzoat [German] [ACD/IUPAC Name]
2,6-Dimethyl-1-nonen-3-yn-5-yl 4-chlorobenzoate [ACD/IUPAC Name]
4-Chlorobenzoate de 2,6-diméthyl-1-nonén-3-yn-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 4-methyl-1-(1-methylbutyl)-4-penten-2-yn-1-yl ester [ACD/Index Name]
4-Chlorobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 408.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 205.3±18.6 °C
Index of Refraction: 1.524
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.49
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25623.00
ACD/KOC (pH 5.5): 49806.07
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25623.00
ACD/KOC (pH 7.4): 49806.07
Polar Surface Area: 26 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 283.3±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-006  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  0.03633
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.986E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -2.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.6779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1992
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4415
 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):  0.00964 Pa (7.23E-005 mm Hg)
  Log Koa (Koawin est  ): 9.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  0.000566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.0433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8057 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.954E+004
      Log Koc:  4.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.798E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.850  years  
  Kb Half-Life at pH 7:      78.504  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.260 (BCF = 1.818e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.79  hours   (1.533 days)
    Half-Life from Model Lake :      547.7  hours   (22.82 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       0.0396          2.3          1000       
   Water     2.76            900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 2.76e+003 hr

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