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Search term: MF = 'C_{15}H_{17}BrO'
ChemSpider 2D Image | 4-Bromo-1-naphthyl pentyl ether | C15H17BrO

4-Bromo-1-naphthyl pentyl ether

  • Molecular FormulaC15H17BrO
  • Average mass293.199 Da
  • Monoisotopic mass292.046265 Da
  • ChemSpider ID1361668

More details:

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

1-Brom-4-(pentyloxy)naphthalin [German] [ACD/IUPAC Name]
1-Bromo-4-(pentyloxy)naphtalène [French] [ACD/IUPAC Name]
1-Bromo-4-(pentyloxy)naphthalene [ACD/IUPAC Name]
4-Bromo-1-naphthyl pentyl ether
Naphthalene, 1-bromo-4-(pentyloxy)- [ACD/Index Name]
1-bromo-4-pentoxynaphthalene
503425-38-5 [RN]
AC1LVUSG
AG-B-82046
AGN-PC-0K8I2Y
More...

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

AA-516/33241028 [DBID]
ZINC02022969 [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: 378.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 152.5±6.4 °C
    Index of Refraction: 1.585
    Molar Refractivity: 77.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 6.05
    ACD/BCF (pH 5.5): 23457.99
    ACD/KOC (pH 5.5): 46756.27
    ACD/LogD (pH 7.4): 6.05
    ACD/BCF (pH 7.4): 23457.99
    ACD/KOC (pH 7.4): 46756.27
    Polar Surface Area: 9 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 229.8±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 8.44E-005 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):  0.08233
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-005  atm-m3/mole
   Group Method:   4.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.202E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -2.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7380
   Biowin2 (Non-Linear Model)     :   0.7789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4492
   Biowin6 (MITI Non-Linear Model):   0.3417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1482
 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):  0.0113 Pa (8.44E-005 mm Hg)
  Log Koa (Koawin est  ): 8.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.000196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00954 
       Mackay model           :  0.0209 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0961 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.554E+004
      Log Koc:  4.407 

 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 = 4.000 (BCF = 1.001e+004)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.849  hours
    Half-Life from Model Lake :      185.6  hours   (7.732 days)

 Removal In Wastewater Treatment:
    Total removal:              92.59  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.50  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.146           6.1          1000       
   Water     3.41            900          1000       
   Soil      39.3            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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