ChemSpider 2D Image | 1,5-Bis(chloromethyl)naphthalene | C12H10Cl2

1,5-Bis(chloromethyl)naphthalene

  • Molecular FormulaC12H10Cl2
  • Average mass225.114 Da
  • Monoisotopic mass224.015961 Da
  • ChemSpider ID67016

More details:

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

1,5-Bis(chlormethyl)naphthalin [German] [ACD/IUPAC Name]
1,5-Bis(chlorométhyl)naphtalène [French] [ACD/IUPAC Name]
1,5-Bis(chloromethyl)naphthalene [ACD/IUPAC Name]
1,5-Bis-chloromethyl-naphthalene
1733-76-2 [RN]
217-070-5 [EINECS]
Naphthalene, 1,5-bis(chloromethyl)- [ACD/Index Name]
3-Chloro-4-(1-imidazolyl)benzaldehyde
MFCD03964540
NAPHTHALENE,1,5-BIS(CHLOROMETHYL)-

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

Enamine_005031 [DBID]
NSC83233 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 365.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 187.9±15.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 63.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 724.32
    ACD/KOC (pH 5.5): 3879.16
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 724.32
    ACD/KOC (pH 7.4): 3879.16
    Polar Surface Area: 0 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 178.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  2.72
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-005  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.933E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -2.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4176
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0175
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2195
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 7.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  4.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.000356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1727 E-12 cm3/molecule-sec
      Half-Life =     0.705 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.875E+004
      Log Koc:  4.273 

 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 = 2.974 (BCF = 942.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      434.3  hours   (18.09 days)
    Half-Life from Model Lake :       4863  hours   (202.6 days)

 Removal In Wastewater Treatment:
    Total removal:              69.12  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.47  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.487           16.9         1000       
   Water     13.3            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  18.4            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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