ChemSpider 2D Image | p-Hexyloxybromobenzene | C12H17BrO

p-Hexyloxybromobenzene

  • Molecular FormulaC12H17BrO
  • Average mass257.167 Da
  • Monoisotopic mass256.046265 Da
  • ChemSpider ID454019

More details:

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

1-Brom-4-(hexyloxy)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(hexyloxy)benzene [ACD/IUPAC Name]
1-Bromo-4-(hexyloxy)benzène [French] [ACD/IUPAC Name]
1-bromo-4-hexyloxybenzene
1-Bromo-4-n-Hexyloxybenzene
30752-19-3 [RN]
4-Bromophenyl hexyl ether
Benzene, 1-bromo-4-(hexyloxy)- [ACD/Index Name]
p-Hexyloxybromobenzene
[30752-19-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02555765 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 298.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 126.1±5.8 °C
Index of Refraction: 1.513
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5084.48
ACD/KOC (pH 5.5): 15650.34
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5084.48
ACD/KOC (pH 7.4): 15650.34
Polar Surface Area: 9 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 212.2±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00129  (Modified Grain method)
    Subcooled liquid VP: 0.00303 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):  0.508
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-004  atm-m3/mole
   Group Method:   9.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.593E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -1.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7551
   Biowin2 (Non-Linear Model)     :   0.8546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5894
   Biowin6 (MITI Non-Linear Model):   0.6396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3650
 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):  0.404 Pa (0.00303 mm Hg)
  Log Koa (Koawin est  ): 7.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-006 
       Octanol/air (Koa) model:  3.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000268 
       Mackay model           :  0.000594 
       Octanol/air (Koa) model:  0.000241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3343 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000431 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4071
      Log Koc:  3.610 

 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 = 3.473 (BCF = 2971)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.733  hours
    Half-Life from Model Lake :      153.4  hours   (6.39 days)

 Removal In Wastewater Treatment:
    Total removal:              91.91  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    74.69  percent
    Total to Air:               16.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.56            12           1000       
   Water     5.68            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  31.1            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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