ChemSpider 2D Image | 1-Vinylnaphthalene | C12H10

1-Vinylnaphthalene

  • Molecular FormulaC12H10
  • Average mass154.208 Da
  • Monoisotopic mass154.078247 Da
  • ChemSpider ID63196

More details:






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

1-ethenylnaphthalene
1-Vinylnaphtalène [French] [ACD/IUPAC Name]
1-Vinylnaphthalene [ACD/IUPAC Name]
1-Vinyl-naphthalene
1-Vinylnaphthalin [German] [ACD/IUPAC Name]
212-560-5 [EINECS]
247-828-0 [EINECS]
826-74-4 [RN]
MFCD00075766 [MDL number]
Naphthalene, 1-ethenyl- [ACD/Index Name]
More...

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

PF20CJ2K0N [DBID]
191965_ALDRICH [DBID]
530581_ALDRICH [DBID]
541451_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:PF20CJ2K0N [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-21227]
      colorless liquid Novochemy [NC-21227]
      liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Combustible. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy [NC-21227]
      23-26-37-60 Alfa Aesar H51043
      36/37/38 Alfa Aesar H51043
      36/37/38 Novochemy [NC-21227]
      GHS02; GHS07; GHS09 Novochemy [NC-21227]
      H304; H332 Novochemy [NC-21227]
      H315-H319-H335 Alfa Aesar H51043
      IRRITANT Matrix Scientific 092356
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H51043
      P332+P313; P305+P351+P338 Novochemy [NC-21227]
      R22 Novochemy [NC-21227]
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar H51043
      Warning Novochemy [NC-21227]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H51043
  • Gas Chromatography
    • Retention Index (Lee):

      246 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 826744; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
      241.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 826744; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 270.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.9±0.8 kJ/mol
Flash Point: 115.5±8.9 °C
Index of Refraction: 1.657
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 769.49
ACD/KOC (pH 5.5): 4050.84
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 769.49
ACD/KOC (pH 7.4): 4050.84
Polar Surface Area: 0 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 149.5±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Modified Grain method)
    Subcooled liquid VP: 0.012 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):  24.26
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-004  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.782E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -1.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.2690
 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):  1.6 Pa (0.012 mm Hg)
  Log Koa (Koawin est  ): 6.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  2.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-005 
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  2.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6074 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5870
      Log Koc:  3.769 

 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 = 2.435 (BCF = 272.1)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.015  hours
    Half-Life from Model Lake :      158.8  hours   (6.618 days)

 Removal In Wastewater Treatment:
    Total removal:              38.02  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.98  percent
    Total to Air:                5.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.513           3.88         1000       
   Water     18.7            360          1000       
   Soil      78              720          1000       
   Sediment  2.78            3.24e+003    0          
     Persistence Time: 440 hr




                    

Click to predict properties on the Chemicalize site






Advertisement