ChemSpider 2D Image | 2-Iodonaphthalene | C10H7I

2-Iodonaphthalene

  • Molecular FormulaC10H7I
  • Average mass254.067 Da
  • Monoisotopic mass253.959229 Da
  • ChemSpider ID120184

More details:

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

2-Iodnaphthalin [German] [ACD/IUPAC Name]
2-Iodonaphtalène [French] [ACD/IUPAC Name]
2-Iodonaphthalene [ACD/IUPAC Name]
2-Naphthyl iodide
612-55-5 [RN]
Naphthalene, 2-iodo- [ACD/Index Name]
β-Iodonaphthalene
β-Iodonaphthalene
[612-55-5] [RN]
2-IODO NAPHTHALENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1905951 [DBID]
MFCD00021590 [DBID]
CCRIS 4693 [DBID]
NSC3786 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1576.3 (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: 12.5 K/min; Start T: 135 C; End T: 235 C; End time: 8.5 min; Start time: 20.5 min; CAS no: 612555; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schmidt, T.C.; Less, M.; Haas, R.; von Low, E.; Steinbach, K.; Stork, G., Gas chromatographic determination of aromatic amines in water samples after solid-phase extraction and derivatization with iodine. I. Derivatization, J. Chromatogr. A, 810, 1998, 161-172.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 307.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 138.4±8.3 °C
Index of Refraction: 1.712
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 738.20
ACD/KOC (pH 5.5): 3932.23
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 738.20
ACD/KOC (pH 7.4): 3932.23
Polar Surface Area: 0 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 145.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000849  (Modified Grain method)
    Subcooled liquid VP: 0.00182 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):  4.448
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-004  atm-m3/mole
   Group Method:   1.17E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.381E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -2.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1320
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3702
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.243 Pa (0.00182 mm Hg)
  Log Koa (Koawin est  ): 6.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000446 
       Mackay model           :  0.000988 
       Octanol/air (Koa) model:  8.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2414 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2976
      Log Koc:  3.474 

 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 = 2.639 (BCF = 435.4)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.603  hours
    Half-Life from Model Lake :      238.4  hours   (9.934 days)

 Removal In Wastewater Treatment:
    Total removal:              49.48  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    46.17  percent
    Total to Air:                2.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.844           18           1000       
   Water     12.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  6.29            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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