ChemSpider 2D Image | 1-Isopropylnaphthalene | C13H14


  • Molecular FormulaC13H14
  • Average mass170.250 Da
  • Monoisotopic mass170.109543 Da
  • ChemSpider ID21133

More details:

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

1-Isopropylnaphtalène [French] [ACD/IUPAC Name]
1-Isopropylnaphthalene [ACD/IUPAC Name]
1-Isopropylnaphthalin [German] [ACD/IUPAC Name]
228-177-1 [EINECS]
249-535-3 [EINECS]
Naphthalene, (1-methylethyl)-
Naphthalene, 1- (1-methylethyl)-
Naphthalene, 1-(1-methylethyl)- [ACD/Index Name]
Naphthalene, 1-isopropyl-
Naphthalene, isopropyl-

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

AI3-11245 [DBID]
NSC 141329 [DBID]
NSC141329 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1479 (estimated with error: 55) NIST Spectra mainlib_185528
    • Retention Index (Lee):

      248.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 125 0C (15 min) ^ 1 0C/min -> 131 0C ^ 4 0C/min -> 247 0C ^ 8 0C/min -> 280 0C (15 min); CAS no: 29253369; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Peterman, P.H.; Delfino, J.J., Identification of isopropylbiphenyl, alkyl diphenylmethanes, diisopropylnaphthalene, linear alkyl benzenes and other polychlorinated biphenyl replacement compounds in effluents, sediments and fish in the Fox River system, Wisconsin, Biomed. Environ. Mass Spectrom., 19, 1990, 755-770.) 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: 268.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 48.6±0.8 kJ/mol
Flash Point: 109.7±8.9 °C
Index of Refraction: 1.586
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2425.97
ACD/KOC (pH 5.5): 9215.03
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2425.97
ACD/KOC (pH 7.4): 9215.03
Polar Surface Area: 0 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 173.6±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0103  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -16 deg C
    BP  (exp database):  268 deg C
    VP  (exp database):  3.70E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.885
       log Kow used: 4.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.55 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1795 mg/L
    Wat Sol (Exper. database match) =  0.55
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-003  atm-m3/mole
   Group Method:   8.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -1.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.7628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.2232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0724
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1144
     BioHC Half-Life (days)     :  13.0148

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.93 Pa (0.037 mm Hg)
  Log Koa (Koawin est  ): 6.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-007 
       Octanol/air (Koa) model:  2.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-005 
       Mackay model           :  4.86E-005 
       Octanol/air (Koa) model:  2.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5198 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9263
      Log Koc:  3.967 

 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 = 2.861 (BCF = 726.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.232  hours
    Half-Life from Model Lake :      133.8  hours   (5.574 days)

 Removal In Wastewater Treatment:
    Total removal:              68.59  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    58.09  percent
    Total to Air:                9.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            4.8          1000       
   Water     8.64            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  8.71            8.1e+003     0          
     Persistence Time: 1.03e+003 hr


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