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Search term: 13247-80-8 (Found by approved synonym)
ChemSpider 2D Image | 2-(2-Bromoethoxy)naphthalene | C12H11BrO

2-(2-Bromoethoxy)naphthalene

  • Molecular FormulaC12H11BrO
  • Average mass251.119 Da
  • Monoisotopic mass249.999313 Da
  • ChemSpider ID556036

More details:

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

13247-80-8 [RN]
2-(2-Bromethoxy)naphthalin [German] [ACD/IUPAC Name]
2-(2-Bromoéthoxy)naphtalène [French] [ACD/IUPAC Name]
2-(2-Bromoethoxy)naphthalene [ACD/IUPAC Name]
2-Bromoethyl 2-naphthyl ether
Naphthalene, 2-(2-bromoethoxy)- [ACD/Index Name]
2-(2-BROMOETHOXY)NAPHTHALENE|2-(2-BROMOETHOXY)NAPHTHALENE
2-bromo-1-(2-naphthyloxy)ethane
AC1LD19C
AGN-PC-0JU7E5
More...

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

AE-641/30196045 [DBID]
ZINC02024202 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 350.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 137.4±24.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1035.37
    ACD/KOC (pH 5.5): 5009.64
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1035.37
    ACD/KOC (pH 7.4): 5009.64
    Polar Surface Area: 9 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 177.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000402 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):  7.578
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-006  atm-m3/mole
   Group Method:   7.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.942E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -3.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.0600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4134
   Biowin6 (MITI Non-Linear Model):   0.0947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7572
 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):  0.0536 Pa (0.000402 mm Hg)
  Log Koa (Koawin est  ): 7.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-005 
       Octanol/air (Koa) model:  1.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00202 
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5361 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4449
      Log Koc:  3.648 

 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 = 2.445 (BCF = 278.7)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      121.6  hours   (5.068 days)
    Half-Life from Model Lake :       1460  hours   (60.83 days)

 Removal In Wastewater Treatment:
    Total removal:              34.08  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.44  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0569          1.26         1000       
   Water     16.4            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  4.67            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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