ChemSpider 2D Image | 2-Chloro-7-methoxynaphthalene | C11H9ClO

2-Chloro-7-methoxynaphthalene

  • Molecular FormulaC11H9ClO
  • Average mass192.642 Da
  • Monoisotopic mass192.034195 Da
  • ChemSpider ID526766

More details:

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

2-Chlor-7-methoxynaphthalin [German] [ACD/IUPAC Name]
2-Chloro-7-méthoxynaphtalène [French] [ACD/IUPAC Name]
2-Chloro-7-methoxynaphthalene [ACD/IUPAC Name]
67061-67-0 [RN]
Naphthalene, 2-chloro-7-methoxy- [ACD/Index Name]
Naphthalene, 2-chloro-7-methoxy- (9CI)
2-CHLORO-7-METHOXYNAPHTHALENE|2-CHLORO-7-METHOXYNAPHTHALENE
MFCD18411164

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

Density: 1.2±0.1 g/cm3
Boiling Point: 303.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 139.4±14.4 °C
Index of Refraction: 1.615
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1093.85
ACD/KOC (pH 5.5): 5210.58
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1093.85
ACD/KOC (pH 7.4): 5210.58
Polar Surface Area: 9 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 159.5±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00115  (Modified Grain method)
    Subcooled liquid VP: 0.00285 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):  22.52
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-005  atm-m3/mole
   Group Method:   2.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -3.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6053
   Biowin2 (Non-Linear Model)     :   0.6238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3901
   Biowin6 (MITI Non-Linear Model):   0.2329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  0.38 Pa (0.00285 mm Hg)
  Log Koa (Koawin est  ): 6.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  2.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000285 
       Mackay model           :  0.000631 
       Octanol/air (Koa) model:  0.000161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0649 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2118
      Log Koc:  3.326 

 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 = 2.299 (BCF = 198.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.591  hours
    Half-Life from Model Lake :      166.5  hours   (6.936 days)

 Removal In Wastewater Treatment:
    Total removal:              32.31  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.95  percent
    Total to Air:                8.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.535           8.26         1000       
   Water     11.4            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.08            8.1e+003     0          
     Persistence Time: 964 hr

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