ChemSpider 2D Image | 2-Bromo-6-propoxynaphthalene | C13H13BrO

2-Bromo-6-propoxynaphthalene

  • Molecular FormulaC13H13BrO
  • Average mass265.146 Da
  • Monoisotopic mass264.014984 Da
  • ChemSpider ID9718291

More details:

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

2-Brom-6-propoxynaphthalin [German] [ACD/IUPAC Name]
2-Bromo-6-propoxynaphtalène [French] [ACD/IUPAC Name]
2-Bromo-6-propoxynaphthalene [ACD/IUPAC Name]
Naphthalene, 2-bromo-6-propoxy- [ACD/Index Name]
[97476-14-7] [RN]
2-Bromo-6-n-propyloxynaphthalene
2-bromo-6-propoxy-naphthalene
2-propyloxy-6-bromonaphthalene
97476-14-7 [RN]
atoms 15 bonds 16
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 351.2±15.0 °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: 143.4±6.4 °C
    Index of Refraction: 1.605
    Molar Refractivity: 67.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2662.67
    ACD/KOC (pH 5.5): 9850.02
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2662.67
    ACD/KOC (pH 7.4): 9850.02
    Polar Surface Area: 9 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 196.8±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  0.8221
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-005  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.563E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -3.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6429
   Biowin2 (Non-Linear Model)     :   0.4536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4339
   Biowin6 (MITI Non-Linear Model):   0.3307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4139
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 8.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  3.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7824 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7206
      Log Koc:  3.858 

 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 = 3.244 (BCF = 1754)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.651  hours
    Half-Life from Model Lake :      198.2  hours   (8.257 days)

 Removal In Wastewater Treatment:
    Total removal:              81.72  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    79.52  percent
    Total to Air:                1.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           6.62         1000       
   Water     8.12            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  24              8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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