ChemSpider 2D Image | 1-(3-Buten-1-yn-1-yl)naphthalene | C14H10

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

  • Molecular FormulaC14H10
  • Average mass178.229 Da
  • Monoisotopic mass178.078247 Da
  • ChemSpider ID9172796

More details:

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

1-(3-Buten-1-in-1-yl)naphthalin [German] [ACD/IUPAC Name]
1-(3-Butén-1-yn-1-yl)naphtalène [French] [ACD/IUPAC Name]
1-(3-Buten-1-yn-1-yl)naphthalene [ACD/IUPAC Name]
Naphthalene, 1-(3-buten-1-yn-1-yl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.2±15.0 °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: 130.4±14.5 °C
Index of Refraction: 1.639
Molar Refractivity: 60.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2079.74
ACD/KOC (pH 5.5): 8253.30
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2079.74
ACD/KOC (pH 7.4): 8253.30
Polar Surface Area: 0 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 168.4±5.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000332  (Modified Grain method)
    Subcooled liquid VP: 0.00131 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):  11.09
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -2.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.1553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0525
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6832
     BioHC Half-Life (days)     :   4.8218

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 6.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  1.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.000113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4394 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.211000 E-17 cm3/molecule-sec
      Half-Life =     5.431 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.997E+004
      Log Koc:  4.300 

 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 = 2.640 (BCF = 436.6)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.776  hours
    Half-Life from Model Lake :      218.6  hours   (9.108 days)

 Removal In Wastewater Treatment:
    Total removal:              49.10  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    46.32  percent
    Total to Air:                2.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.427           3.65         1000       
   Water     19.7            360          1000       
   Soil      74.6            720          1000       
   Sediment  5.29            3.24e+003    0          
     Persistence Time: 463 hr

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