ChemSpider 2D Image | P-PENTYLOXYPHENOL | C11H16O2

P-PENTYLOXYPHENOL

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID27297

More details:






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

18979-53-8 [RN]
242-712-6 [EINECS]
4-(Pentyloxy)benzolol
4-(Pentyloxy)phenol [ACD/IUPAC Name]
4-(Pentyloxy)phenol [German] [ACD/IUPAC Name]
4-(Pentyloxy)phénol [French] [ACD/IUPAC Name]
p-(Pentyloxy)phenol
Phenol, 4-(pentyloxy)- [ACD/Index Name]
Phenol, p-(pentyloxy)-
p-n-Pentyloxyphenol
More...

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

MFCD00044283 [DBID]
UHM852UB1I [DBID]
CCRIS 4693 [DBID]
UNII:UHM852UB1I [DBID]
UNII-UHM852UB1I [DBID]
ZINC03861588 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 293.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 136.7±4.8 °C
Index of Refraction: 1.512
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.61
ACD/KOC (pH 5.5): 1855.98
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.30
ACD/KOC (pH 7.4): 1853.78
Polar Surface Area: 29 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 177.9±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) =  3.56
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000742  (Modified Grain method)
    Subcooled liquid VP: 0.00186 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):  214.1
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.220E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0179
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6663
   Biowin6 (MITI Non-Linear Model):   0.7943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4198
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.248 Pa (0.00186 mm Hg)
  Log Koa (Koawin est  ): 8.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  0.000185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000437 
       Mackay model           :  0.000967 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7262 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2207
      Log Koc:  3.344 

 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 = 1.995 (BCF = 98.86)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      388.6  hours   (16.19 days)
    Half-Life from Model Lake :       4352  hours   (181.3 days)

 Removal In Wastewater Treatment:
    Total removal:              13.13  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.84  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.565           6.01         1000       
   Water     24.4            360          1000       
   Soil      73.9            720          1000       
   Sediment  1.08            3.24e+003    0          
     Persistence Time: 468 hr




                    

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