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ChemSpider 2D Image | 4-Benzyloxybromobenzene | C13H11BrO

4-Benzyloxybromobenzene

  • Molecular FormulaC13H11BrO
  • Average mass263.130 Da
  • Monoisotopic mass261.999329 Da
  • ChemSpider ID122437

More details:

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

1-(Benzyloxy)-4-brombenzol [German] [ACD/IUPAC Name]
1-(Benzyloxy)-4-bromobenzene [ACD/IUPAC Name]
1-(Benzyloxy)-4-bromobenzène [French] [ACD/IUPAC Name]
1371040 [Beilstein]
1-Bromo-4-(phenylmethoxy)benzene
4-Benzyloxybromobenzene [ACD/IUPAC Name]
614-179-3 [EINECS]
6793-92-6 [RN]
Benzene, 1-bromo-4-(phenylmethoxy)- [ACD/Index Name]
Benzyl 4-bromophenyl ether
More...

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

MFCD00028016 [DBID] [MDL number]
513032_ALDRICH [DBID]
AIDS017819 [DBID]
AIDS-017819 [DBID]
CCRIS 4693 [DBID]
UPCMLD00WJLM28 [DBID]
ZINC00397622 [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: 340.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 140.0±7.0 °C
Index of Refraction: 1.600
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1691.95
ACD/KOC (pH 5.5): 7119.94
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1691.95
ACD/KOC (pH 7.4): 7119.94
Polar Surface Area: 9 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 190.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000552 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):  2.046
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7719
   Biowin2 (Non-Linear Model)     :   0.8378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.2160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3661
 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):  0.0736 Pa (0.000552 mm Hg)
  Log Koa (Koawin est  ): 8.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-005 
       Octanol/air (Koa) model:  2.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00147 
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.00218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7059 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7673
      Log Koc:  3.885 

 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 = 2.897 (BCF = 789.2)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.24  hours   (1.76 days)
    Half-Life from Model Lake :      596.8  hours   (24.87 days)

 Removal In Wastewater Treatment:
    Total removal:              64.81  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.82  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.545           15.4         1000       
   Water     13.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  14.6            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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