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ChemSpider 2D Image | 3-Bromo-N-isobutylbenzamide | C11H14BrNO

3-Bromo-N-isobutylbenzamide

  • Molecular FormulaC11H14BrNO
  • Average mass256.139 Da
  • Monoisotopic mass255.025864 Da
  • ChemSpider ID690048

More details:






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

3-Brom-N-isobutylbenzamid [German] [ACD/IUPAC Name]
3-Bromo-N-isobutylbenzamide [ACD/IUPAC Name]
3-Bromo-N-isobutylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-N-(2-methylpropyl)- [ACD/Index Name]
(3-bromophenyl)-N-(2-methylpropyl)carboxamide
333345-92-9 [RN]
3-Bromo-N-isobutyl-benzamide
CA-4478
MFCD01215161 [MDL number]

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

BAS 00783025 [DBID]
ZINC00288627 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 348.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.5±23.2 °C
Index of Refraction: 1.540
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.77
ACD/KOC (pH 5.5): 792.54
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.77
ACD/KOC (pH 7.4): 792.54
Polar Surface Area: 29 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 195.9±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-006  (Modified Grain method)
    Subcooled liquid VP: 5.98E-005 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):  22.7
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.156E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -6.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7254
   Biowin2 (Non-Linear Model)     :   0.5950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.1636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4125
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.00409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4483 E-12 cm3/molecule-sec
      Half-Life =     0.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637.5
      Log Koc:  2.804 

 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 = 1.990 (BCF = 97.77)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.069E+005  hours   (8619 days)
    Half-Life from Model Lake : 2.257E+006  hours   (9.403E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0322          19.1         1000       
   Water     11.9            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.844           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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