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Search term: MF = 'C_{18}H_{16}BrNO_{2}'
ChemSpider 2D Image | 8-[3-(2-Bromophenoxy)propoxy]quinoline | C18H16BrNO2

8-[3-(2-Bromophenoxy)propoxy]quinoline

  • Molecular FormulaC18H16BrNO2
  • Average mass358.229 Da
  • Monoisotopic mass357.036438 Da
  • ChemSpider ID1707025

More details:

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

8-[3-(2-Bromophénoxy)propoxy]quinoléine [French] [ACD/IUPAC Name]
8-[3-(2-Bromophenoxy)propoxy]quinoline [ACD/IUPAC Name]
8-[3-(2-Bromphenoxy)propoxy]chinolin [German] [ACD/IUPAC Name]
Quinoline, 8-[3-(2-bromophenoxy)propoxy]- [ACD/Index Name]

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

BIM-0049988.P001 [DBID]
CBMicro_049983 [DBID]
ZINC02984232 [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: 479.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 243.6±23.2 °C
Index of Refraction: 1.631
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1196.06
ACD/KOC (pH 5.5): 5544.81
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1203.44
ACD/KOC (pH 7.4): 5579.01
Polar Surface Area: 31 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 258.4±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  0.1529
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7305
   Biowin2 (Non-Linear Model)     :   0.6771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1553  (months      )
   Biowin4 (Primary Survey Model) :   3.3316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4341
   Biowin6 (MITI Non-Linear Model):   0.2353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3158
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.0721 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.267E+005
      Log Koc:  5.103 

 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 = 3.410 (BCF = 2568)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  8.03E+004  hours   (3346 days)
    Half-Life from Model Lake : 8.762E+005  hours   (3.651E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.022           1.71         1000       
   Water     6.03            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  37.7            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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