ChemSpider 2D Image | 6-Phenyl-1-hexanol | C12H18O

6-Phenyl-1-hexanol

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID453675

More details:






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

2430-16-2 [RN]
6-Phenyl-1-hexanol [ACD/IUPAC Name]
6-Phenyl-1-hexanol [German] [ACD/IUPAC Name]
6-Phényl-1-hexanol [French] [ACD/IUPAC Name]
6-Phenylhexan-1-ol
6-Phenyl-n-hexanol
Benzenehexanol [ACD/Index Name]
6-Phenyl hexanol-1
6-phenyl-1-hexanol 97%
6-phenyl-1-hexanol, 97%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00014063 [DBID]
333611_ALDRICH [DBID]
ZINC01605823 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 284.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 121.8±17.3 °C
Index of Refraction: 1.513
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.54
ACD/KOC (pH 5.5): 1074.66
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.54
ACD/KOC (pH 7.4): 1074.66
Polar Surface Area: 20 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 185.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  175.3
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-007  atm-m3/mole
   Group Method:   4.06E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0042
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5754
   Biowin6 (MITI Non-Linear Model):   0.7324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7180
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 7.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  2.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.00181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8070 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.3
      Log Koc:  2.524 

 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 = 1.369 (BCF = 23.38)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1927  hours   (80.29 days)
    Half-Life from Model Lake : 2.113E+004  hours   (880.5 days)

 Removal In Wastewater Treatment:
    Total removal:              13.75  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       1.11            16.2         1000       
   Water     23              360          1000       
   Soil      74.8            720          1000       
   Sediment  1.09            3.24e+003    0          
     Persistence Time: 505 hr




                    

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