ChemSpider 2D Image | 2-(Chloromethyl)naphthalene | C11H9Cl

2-(Chloromethyl)naphthalene

  • Molecular FormulaC11H9Cl
  • Average mass176.642 Da
  • Monoisotopic mass176.039276 Da
  • ChemSpider ID68154

More details:

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

2-(Chlormethyl)naphthalin [German] [ACD/IUPAC Name]
2-(Chlorométhyl)naphtalène [French] [ACD/IUPAC Name]
2-(Chloromethyl)naphthalene [ACD/IUPAC Name]
219-713-5 [EINECS]
2506-41-4 [RN]
Naphthalene, 2-(chloromethyl)- [ACD/Index Name]
[2506-41-4] [RN]
1-Iodonaphthalenen
2- NAPHTHALENE
2-(Chloroethyl)naphthalene
More...

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

742185 [DBID]
MFCD00046488 [DBID]
CCRIS 4693 [DBID]
NSC 408896 [DBID]
NSC408896 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar H50242
      21/22-34 Alfa Aesar H50242
      8 Alfa Aesar H50242
      Danger Alfa Aesar H50242
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H50242
      H314-H302-H312 Alfa Aesar H50242
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H50242

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

Density: 1.2±0.1 g/cm3
Boiling Point: 298.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 129.9±11.4 °C
Index of Refraction: 1.631
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 598.28
ACD/KOC (pH 5.5): 3383.09
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.28
ACD/KOC (pH 7.4): 3383.09
Polar Surface Area: 0 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 151.2±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0017  (Modified Grain method)
    MP  (exp database):  48.5 deg C
    Subcooled liquid VP: 0.00279 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):  23.25
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0257 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5521
   Biowin2 (Non-Linear Model)     :   0.2055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1461
 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):  0.372 Pa (0.00279 mm Hg)
  Log Koa (Koawin est  ): 6.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-006 
       Octanol/air (Koa) model:  2.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000291 
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  2.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6318 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5750
      Log Koc:  3.760 

 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 = 2.357 (BCF = 227.6)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.76  hours   (1.24 days)
    Half-Life from Model Lake :      436.1  hours   (18.17 days)

 Removal In Wastewater Treatment:
    Total removal:              29.60  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.24  percent
    Total to Air:                1.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.493           11.3         1000       
   Water     15.5            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  3.42            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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