ChemSpider 2D Image | 2-(3-Buten-1-yl)naphthalene | C14H14

2-(3-Buten-1-yl)naphthalene

  • Molecular FormulaC14H14
  • Average mass182.261 Da
  • Monoisotopic mass182.109543 Da
  • ChemSpider ID15917373

More details:

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

2-(3-Butén-1-yl)naphtalène [French] [ACD/IUPAC Name]
2-(3-Buten-1-yl)naphthalene [ACD/IUPAC Name]
2-(3-Buten-1-yl)naphthalin [German] [ACD/IUPAC Name]
Naphthalene, 2-(3-buten-1-yl)- [ACD/Index Name]
2-(But-3-en-1-yl)naphthalene
2-(BUT-3-EN-1-YL)NAPHTHALENE|2-(BUT-3-EN-1-YL)NAPHTHALENE
2489-89-6 [RN]
2-but-3-enylnaphthalene
4-(2-Naphthyl)-1-butene
MFCD09801378 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 289.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.7±0.8 kJ/mol
Flash Point: 129.8±9.7 °C
Index of Refraction: 1.594
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3221.48
ACD/KOC (pH 5.5): 11289.13
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3221.48
ACD/KOC (pH 7.4): 11289.13
Polar Surface Area: 0 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 184.5±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00129  (Modified Grain method)
    Subcooled liquid VP: 0.00229 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):  2.596
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-003  atm-m3/mole
   Group Method:   3.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -1.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7154
   Biowin2 (Non-Linear Model)     :   0.7306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2397
   Biowin6 (MITI Non-Linear Model):   0.1817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1483
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9270
     BioHC Half-Life (days)     :   8.4531

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.305 Pa (0.00229 mm Hg)
  Log Koa (Koawin est  ): 6.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-006 
       Octanol/air (Koa) model:  6.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000355 
       Mackay model           :  0.000785 
       Octanol/air (Koa) model:  5.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2704 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00057 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.956E+004
      Log Koc:  4.291 

 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 = 3.191 (BCF = 1552)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.415  hours
    Half-Life from Model Lake :      150.5  hours   (6.269 days)

 Removal In Wastewater Treatment:
    Total removal:              80.27  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    76.99  percent
    Total to Air:                2.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           2.75         1000       
   Water     7.99            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.4            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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