ChemSpider 2D Image | 3-Pentadecylphenol | C21H36O

3-Pentadecylphenol

  • Molecular FormulaC21H36O
  • Average mass304.510 Da
  • Monoisotopic mass304.276611 Da
  • ChemSpider ID61454

More details:

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

2053142 [Beilstein]
207-921-9 [EINECS]
3-Pentadecylphenol [ACD/IUPAC Name]
3-Pentadecylphenol [German] [ACD/IUPAC Name]
3-Pentadécylphénol [French] [ACD/IUPAC Name]
501-24-6 [RN]
Phenol, 3-pentadecyl- [ACD/Index Name]
QR C15 [WLN]
[501-24-6] [RN]
1-Hydroxy-3-pentadecylbenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 9781 [DBID]
NSC9781 [DBID]
P4402_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 402.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 246.3±10.2 °C
Index of Refraction: 1.496
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.38
ACD/LogD (pH 5.5): 9.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2311828.00
ACD/LogD (pH 7.4): 9.17
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2306822.75
Polar Surface Area: 20 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 335.3±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) =  8.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    MP  (exp database):  53.5 deg C
    Subcooled liquid VP: 2.32E-006 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):  0.001028
       log Kow used: 8.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-005  atm-m3/mole
   Group Method:   9.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.950E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.94  (KowWin est)
  Log Kaw used:  -2.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8815
   Biowin2 (Non-Linear Model)     :   0.8822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4904
   Biowin6 (MITI Non-Linear Model):   0.5453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3539
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 11.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3748 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.397E+006
      Log Koc:  6.380 

 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 = 0.658 (BCF = 4.554)
       log Kow used: 8.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.27  hours
    Half-Life from Model Lake :      280.2  hours   (11.67 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0932          2.51         1000       
   Water     3.75            360          1000       
   Soil      28              720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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