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Search term: 60876-70-2 (Found by approved synonym)
ChemSpider 2D Image | 1-BROMO-4-TERT-BUTOXYBENZENE | C10H13BrO

1-BROMO-4-TERT-BUTOXYBENZENE

  • Molecular FormulaC10H13BrO
  • Average mass229.114 Da
  • Monoisotopic mass228.014969 Da
  • ChemSpider ID2044638

More details:

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

1-Brom-4-[(2-methyl-2-propanyl)oxy]benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(tert-butoxy)benzene
1-Bromo-4-[(2-methyl-2-propanyl)oxy]benzene [ACD/IUPAC Name]
1-Bromo-4-[(2-méthyl-2-propanyl)oxy]benzène [French] [ACD/IUPAC Name]
1-BROMO-4-TERT-BUTOXYBENZENE
4-Bromophenyl tert-butyl ether
60876-70-2 [RN]
Benzene, 1-bromo-4-(1,1-dimethylethoxy)- [ACD/Index Name]
MFCD00792676 [MDL number]
[60876-70-2] [RN]
More...

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

ZINC00169255 [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: 251.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 110.6±5.8 °C
Index of Refraction: 1.520
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 582.99
ACD/KOC (pH 5.5): 3320.94
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 582.99
ACD/KOC (pH 7.4): 3320.94
Polar Surface Area: 9 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 179.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0291  (Modified Grain method)
    Subcooled liquid VP: 0.0399 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):  6.217
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-004  atm-m3/mole
   Group Method:   5.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -1.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4761
   Biowin2 (Non-Linear Model)     :   0.1982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4942
   Biowin6 (MITI Non-Linear Model):   0.4192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0594
 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):  5.32 Pa (0.0399 mm Hg)
  Log Koa (Koawin est  ): 6.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-007 
       Octanol/air (Koa) model:  4.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.51E-005 
       Octanol/air (Koa) model:  3.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5914 E-12 cm3/molecule-sec
      Half-Life =     1.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.3
      Log Koc:  2.890 

 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 = 2.631 (BCF = 427.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00523 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.714  hours
    Half-Life from Model Lake :      145.6  hours   (6.068 days)

 Removal In Wastewater Treatment:
    Total removal:              77.80  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    35.38  percent
    Total to Air:               42.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            33.8         1000       
   Water     9.71            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  4.94            8.1e+003     0          
     Persistence Time: 824 hr

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