ChemSpider 2D Image | 1,4-dihydronaphthalen | C10H10

1,4-dihydronaphthalen

  • Molecular FormulaC10H10
  • Average mass130.186 Da
  • Monoisotopic mass130.078247 Da
  • ChemSpider ID62370

More details:

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

1,4-Dihydronaphtalène [French] [ACD/IUPAC Name]
1,4-dihydronaphthalen
1,4-Dihydronaphthalene [ACD/IUPAC Name]
1,4-Dihydro-naphthalene
1,4-Dihydronaphthalin [German] [ACD/IUPAC Name]
612-17-9 [RN]
Naphthalene, 1,4-dihydro- [ACD/Index Name]
(S)-(+)-2-Amino-1-butanol
(S)-2-aminobutan-1-ol;(S)-2-Amino-1-butanol
[612-17-9] [RN]
More...

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

AI3-09540 [DBID]
CCRIS 3099 [DBID]
NCIOpen2_001603 [DBID]
NSC 5095 [DBID]
NSC 97894 [DBID]
NSC5095 [DBID]
NSC97894 [DBID]
ZINC01680683 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1149 (estimated with error: 55) NIST Spectra mainlib_291981, replib_157206, replib_229758
      1167 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 612179; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri

    • Retention Index (Lee):

      193.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 612179; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      195.5 (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: 612179; 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
      196.19 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 612179; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      197.01 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 612179; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 211.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.0±0.8 kJ/mol
Flash Point: 70.7±10.3 °C
Index of Refraction: 1.572
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.21
ACD/KOC (pH 5.5): 2427.16
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.21
ACD/KOC (pH 7.4): 2427.16
Polar Surface Area: 0 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 129.6±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.202  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  25 deg C
    BP  (exp database):  211.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.45
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.920E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -0.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7949
   Biowin2 (Non-Linear Model)     :   0.9100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7618  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2587
   Biowin6 (MITI Non-Linear Model):   0.2800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0637
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6694
     BioHC Half-Life (days)     :  46.7115

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  24.9 Pa (0.187 mm Hg)
  Log Koa (Koawin est  ): 4.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  7.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-006 
       Mackay model           :  9.63E-006 
       Octanol/air (Koa) model:  5.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1708 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.000 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 6.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 2.182 (BCF = 151.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00448 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.313  hours
    Half-Life from Model Lake :        110  hours   (4.583 days)

 Removal In Wastewater Treatment:
    Total removal:              68.50  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    14.23  percent
    Total to Air:               54.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.255           1.02         1000       
   Water     19.5            360          1000       
   Soil      78.9            720          1000       
   Sediment  1.42            3.24e+003    0          
     Persistence Time: 324 hr

Click to predict properties on the Chemicalize site


Advertisement