ChemSpider 2D Image | heptyl-2-naphthol | C17H22O

heptyl-2-naphthol

  • Molecular FormulaC17H22O
  • Average mass242.356 Da
  • Monoisotopic mass242.167068 Da
  • ChemSpider ID140802

More details:

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

1-Heptyl-2-naphthol [ACD/IUPAC Name]
1-Heptyl-2-naphthol [German] [ACD/IUPAC Name]
1-Heptyl-2-naphtol [French] [ACD/IUPAC Name]
250-513-0 [EINECS]
2-Naphthalenol, 1-heptyl- [ACD/Index Name]
2-Naphthalenol, heptyl-
31215-04-0 [RN]
heptyl-2-naphthol
1-HEPTYLNAPHTHALEN-2-OL
36050-29-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 382.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 180.9±11.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 6.58
    ACD/BCF (pH 5.5): 59389.64
    ACD/KOC (pH 5.5): 90906.57
    ACD/LogD (pH 7.4): 6.58
    ACD/BCF (pH 7.4): 59076.05
    ACD/KOC (pH 7.4): 90426.55
    Polar Surface Area: 20 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 237.3±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-007  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  0.52
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-007  atm-m3/mole
   Group Method:   4.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.219E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -4.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9111
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9434  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.2280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0449
 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):  0.00116 Pa (8.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0854 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1752 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.071E+005
      Log Koc:  5.316 

 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 = 4.061 (BCF = 1.15e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2146  hours   (89.43 days)
    Half-Life from Model Lake : 2.354E+004  hours   (981 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0837          1.87         1000       
   Water     6.45            360          1000       
   Soil      34.5            720          1000       
   Sediment  59              3.24e+003    0          
     Persistence Time: 1.02e+003 hr

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