ChemSpider 2D Image | 4-(Bromomethyl)benzamide | C8H8BrNO

4-(Bromomethyl)benzamide

  • Molecular FormulaC8H8BrNO
  • Average mass214.059 Da
  • Monoisotopic mass212.978912 Da
  • ChemSpider ID507808

More details:






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

4-(Brommethyl)benzamid [German] [ACD/IUPAC Name]
4-(Bromomethyl)benzamide [ACD/IUPAC Name]
4-(Bromométhyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(bromomethyl)- [ACD/Index Name]
4-Bromomethylbenzamide
4-Bromomethyl-benzamide
58914-40-2 [RN]
MFCD09743698 [MDL number]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 338.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.4±23.2 °C
Index of Refraction: 1.612
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.68
ACD/KOC (pH 5.5): 189.61
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.68
ACD/KOC (pH 7.4): 189.61
Polar Surface Area: 43 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 137.6±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000154 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):  1503
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1665.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.773E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -7.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8096
   Biowin2 (Non-Linear Model)     :   0.1439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7797  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2759
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2382
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 9.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.000908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.0677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0947 E-12 cm3/molecule-sec
      Half-Life =     2.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 0.554 (BCF = 3.583)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.038E+006  hours   (1.266E+005 days)
    Half-Life from Model Lake : 3.314E+007  hours   (1.381E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00311         62.7         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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