ChemSpider 2D Image | 3-Pentylphenol | C11H16O

3-Pentylphenol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID79701

More details:

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

20056-66-0 [RN]
243-487-7 [EINECS]
2435142 [Beilstein]
3-Pentylphenol [ACD/IUPAC Name]
3-Pentylphenol [German] [ACD/IUPAC Name]
3-Pentylphénol [French] [ACD/IUPAC Name]
m-Pentylphenol [ACD/IUPAC Name]
Phenol, 3-pentyl- [ACD/Index Name]
QR C5 [WLN]
3-Amylphenol [ACD/IUPAC Name]
More...

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

MOI343L70U [DBID]
UNII:MOI343L70U [DBID]
UNII-MOI343L70U [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 265.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 136.2±8.8 °C
    Index of Refraction: 1.518
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 659.69
    ACD/KOC (pH 5.5): 3628.13
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 658.39
    ACD/KOC (pH 7.4): 3620.95
    Polar Surface Area: 20 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 36.5±3.0 dyne/cm
    Molar Volume: 170.2±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00229  (Modified Grain method)
    Subcooled liquid VP: 0.00484 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):  90.96
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-006  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.441E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4136
   Biowin6 (MITI Non-Linear Model):   0.4841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0940
 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):  0.645 Pa (0.00484 mm Hg)
  Log Koa (Koawin est  ): 8.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-006 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2443 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5262
      Log Koc:  3.721 

 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 = 2.399 (BCF = 250.5)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      244.9  hours   (10.21 days)
    Half-Life from Model Lake :       2779  hours   (115.8 days)

 Removal In Wastewater Treatment:
    Total removal:              31.08  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.64  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           2.91         1000       
   Water     23.6            360          1000       
   Soil      73              720          1000       
   Sediment  3.14            3.24e+003    0          
     Persistence Time: 475 hr

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