ChemSpider 2D Image | 4-(2-Naphthyl)-1-butanol | C14H16O

4-(2-Naphthyl)-1-butanol

  • Molecular FormulaC14H16O
  • Average mass200.276 Da
  • Monoisotopic mass200.120117 Da
  • ChemSpider ID198657

More details:

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

2657-44-5 [RN]
2-Naphthalenebutanol [ACD/Index Name]
4-(2-Naphthyl)-1-butanol [ACD/IUPAC Name]
4-(2-Naphthyl)-1-butanol [German] [ACD/IUPAC Name]
4-(2-Naphtyl)-1-butanol [French] [ACD/IUPAC Name]
4-(naphthalen-2-yl)butan-1-ol
3204-73-7 [RN]
OCCCCc1ccc2c(c1)cccc2

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

NSC21045 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 161.3±17.8 °C
Index of Refraction: 1.606
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.70
ACD/KOC (pH 5.5): 1699.67
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.70
ACD/KOC (pH 7.4): 1699.67
Polar Surface Area: 20 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 186.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  93.03
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-008  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.456E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -5.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8656
   Biowin2 (Non-Linear Model)     :   0.8652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4275
   Biowin6 (MITI Non-Linear Model):   0.4385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2570
 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):  0.000833 Pa (6.25E-006 mm Hg)
  Log Koa (Koawin est  ): 9.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0036 
       Octanol/air (Koa) model:  0.000634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.0483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8085 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1091
      Log Koc:  3.038 

 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 = 1.518 (BCF = 32.97)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.877E+004  hours   (2449 days)
    Half-Life from Model Lake : 6.412E+005  hours   (2.672E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.16            4.15         1000       
   Water     19.3            360          1000       
   Soil      79.2            720          1000       
   Sediment  1.35            3.24e+003    0          
     Persistence Time: 620 hr

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