ChemSpider 2D Image | 4-Cyclopentylphenol | C11H14O

4-Cyclopentylphenol

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID14468

More details:

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

1518-83-8 [RN]
4-Cyclopentylphenol [ACD/IUPAC Name]
4-Cyclopentylphenol [German] [ACD/IUPAC Name]
4-Cyclopentylphénol [French] [ACD/IUPAC Name]
Phenol, 4-cyclopentyl- [ACD/Index Name]
[1518-83-8] [RN]
4-Cyclopentyl Phenol
4-Cyclopentyl-phenol
Phenol, p-cyclopentyl-

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

MFCD00009953 [DBID]
246875_ALDRICH [DBID]
AI3-22766 [DBID]
CCRIS 4693 [DBID]
NSC 407856 [DBID]
NSC407856 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 284.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 142.1±11.0 °C
Index of Refraction: 1.566
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.71
ACD/KOC (pH 5.5): 1646.21
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.40
ACD/KOC (pH 7.4): 1643.84
Polar Surface Area: 20 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 151.3±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00286  (Modified Grain method)
    MP  (exp database):  34.5 deg C
    BP  (exp database):  149 @ 18 mm Hg deg C
    Subcooled liquid VP: 0.00348 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):  133.9
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  694.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-007  atm-m3/mole
   Group Method:   3.46E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.559E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -4.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.8994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8222  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3957
   Biowin6 (MITI Non-Linear Model):   0.5049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0263
 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):  0.464 Pa (0.00348 mm Hg)
  Log Koa (Koawin est  ): 8.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-006 
       Octanol/air (Koa) model:  4.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000233 
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.00391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7410 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5489
      Log Koc:  3.739 

 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 = 2.256 (BCF = 180.2)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2157  hours   (89.86 days)
    Half-Life from Model Lake : 2.363E+004  hours   (984.7 days)

 Removal In Wastewater Treatment:
    Total removal:              23.34  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.482           5.61         1000       
   Water     23.4            360          1000       
   Soil      74              720          1000       
   Sediment  2.11            3.24e+003    0          
     Persistence Time: 489 hr

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