ChemSpider 2D Image | 2-(2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy)propionyl chloride | C18H25ClO2

2-(2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy)propionyl chloride

  • Molecular FormulaC18H25ClO2
  • Average mass308.843 Da
  • Monoisotopic mass308.154297 Da
  • ChemSpider ID2287408

More details:

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

2-(2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy)propionyl chloride
2-[2-Cyclopentyl-4-(1,1-dimethylethyl)phenoxy]propanoyl chloride
2-[2-Cyclopentyl-4-(2-methyl-2-propanyl)phenoxy]propanoyl chloride [ACD/IUPAC Name]
2-[2-Cyclopentyl-4-(2-methyl-2-propanyl)phenoxy]propanoylchlorid [German] [ACD/IUPAC Name]
286-348-6 [EINECS]
85222-96-4 [RN]
Chlorure de 2-[2-cyclopentyl-4-(2-méthyl-2-propanyl)phénoxy]propanoyle [French] [ACD/IUPAC Name]
Propanoyl chloride, 2-[2-cyclopentyl-4-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
2-(4-tert-Butyl-2-cyclopentylphenoxy)propanoyl chloride
2-[2-cyclopentyl-4-(1,1-dimethylethyl)phenoxy]propionyl chloride

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

Density: 1.1±0.1 g/cm3
Boiling Point: 373.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 137.6±27.0 °C
Index of Refraction: 1.519
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11025.31
ACD/KOC (pH 5.5): 27235.32
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11025.31
ACD/KOC (pH 7.4): 27235.32
Polar Surface Area: 26 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 285.5±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-006  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  0.2551
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6857 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -2.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6032
   Biowin2 (Non-Linear Model)     :   0.4317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1716  (months      )
   Biowin4 (Primary Survey Model) :   3.2573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1009
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6520
 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):  0.00847 Pa (6.35E-005 mm Hg)
  Log Koa (Koawin est  ): 7.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  1.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.00119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3651 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9640
      Log Koc:  3.984 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.475 (BCF = 2986)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000106 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.5  hours
    Half-Life from Model Lake :      272.8  hours   (11.37 days)

 Removal In Wastewater Treatment:
    Total removal:              87.29  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    86.16  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           6.69         1000       
   Water     5.15            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  37.8            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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