ChemSpider 2D Image | 1-Pentylnaphthalene | C15H18

1-Pentylnaphthalene

  • Molecular FormulaC15H18
  • Average mass198.303 Da
  • Monoisotopic mass198.140854 Da
  • ChemSpider ID452531

More details:

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

1-Pentylnaphtalène [French] [ACD/IUPAC Name]
1-Pentylnaphthalene [ACD/IUPAC Name]
1-Pentylnaphthalin [German] [ACD/IUPAC Name]
253-080-6 [EINECS]
36511-72-5 [RN]
Naphthalene, 1-pentyl- [ACD/Index Name]
butylmethylnaphthalene
α-Pentylnaphthalene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 307.4±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.6±0.8 kJ/mol
Flash Point: 143.8±8.3 °C
Index of Refraction: 1.570
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23803.87
ACD/KOC (pH 5.5): 47248.70
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23803.87
ACD/KOC (pH 7.4): 47248.70
Polar Surface Area: 0 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 205.9±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000444  (Modified Grain method)
    Subcooled liquid VP: 0.00101 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):  0.6285
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-003  atm-m3/mole
   Group Method:   1.73E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -1.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8162
   Biowin2 (Non-Linear Model)     :   0.9317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9844  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2727
   Biowin6 (MITI Non-Linear Model):   0.2360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2730
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9829
     BioHC Half-Life (days)     :   9.6129

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 6.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  1.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.000128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9638 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.683E+004
      Log Koc:  4.566 

 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 = 3.674 (BCF = 4722)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00173 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.914  hours
    Half-Life from Model Lake :        139  hours   (5.79 days)

 Removal In Wastewater Treatment:
    Total removal:              90.76  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    87.42  percent
    Total to Air:                2.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.382           4.35         1000       
   Water     8.87            360          1000       
   Soil      51.7            720          1000       
   Sediment  39.1            3.24e+003    0          
     Persistence Time: 669 hr

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