ChemSpider 2D Image | Benzyl 4-bromobutanoate | C11H13BrO2

Benzyl 4-bromobutanoate

  • Molecular FormulaC11H13BrO2
  • Average mass257.124 Da
  • Monoisotopic mass256.009888 Da
  • ChemSpider ID3058399

More details:






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

4-Bromobutanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl 4-bromobutanoate [ACD/IUPAC Name]
Benzyl-4-brombutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 4-bromo-, phenylmethyl ester [ACD/Index Name]
126430-46-4 [RN]
BENZYL4-BROMOBUTANOATE
MFCD00143681 [MDL number]

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

ZINC02516818 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 314.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.9±23.2 °C
Index of Refraction: 1.541
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.77
ACD/KOC (pH 5.5): 1361.63
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.77
ACD/KOC (pH 7.4): 1361.63
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 188.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000654  (Modified Grain method)
    Subcooled liquid VP: 0.0016 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):  26.61
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.904 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-006  atm-m3/mole
   Group Method:   5.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.315E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -3.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8812
   Biowin2 (Non-Linear Model)     :   0.6884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5213
   Biowin6 (MITI Non-Linear Model):   0.2240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1787
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.213 Pa (0.0016 mm Hg)
  Log Koa (Koawin est  ): 7.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  5.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000508 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.00043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5457 E-12 cm3/molecule-sec
      Half-Life =     1.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.9
      Log Koc:  2.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.921E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.465  days   
  Kb Half-Life at pH 7:     274.652  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.923 (BCF = 83.77)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.639E+004  hours   (682.8 days)
    Half-Life from Model Lake : 1.789E+005  hours   (7454 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.672           34           1000       
   Water     18.6            360          1000       
   Soil      80              720          1000       
   Sediment  0.689           3.24e+003    0          
     Persistence Time: 658 hr




                    

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