ChemSpider 2D Image | 5-Bromo-2-chloro-N-isopropylbenzamide | C10H11BrClNO

5-Bromo-2-chloro-N-isopropylbenzamide

  • Molecular FormulaC10H11BrClNO
  • Average mass276.557 Da
  • Monoisotopic mass274.971252 Da
  • ChemSpider ID3993132

More details:

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

5-Brom-2-chlor-N-isopropylbenzamid [German] [ACD/IUPAC Name]
5-Bromo-2-chloro-N-isopropylbenzamide [ACD/IUPAC Name]
5-Bromo-2-chloro-N-isopropylbenzamide [French] [ACD/IUPAC Name]
849898-48-2 [RN]
Benzamide, 5-bromo-2-chloro-N-(1-methylethyl)- [ACD/Index Name]
[849898-48-2] [RN]
2,3-Dihydroxy-benzoic acid methyl ester
349133-47-7 [RN]
5-bromo-2-chloro-N-(propan-2-yl)benzamide
5-bromo-2-chloro-N-propan-2-ylbenzamide
More...

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

ZINC05392332 [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: 327.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 152.1±25.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 61.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.16
    ACD/KOC (pH 5.5): 1172.64
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.16
    ACD/KOC (pH 7.4): 1172.63
    Polar Surface Area: 29 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 191.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-006  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  12.87
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.624E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -6.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5333
   Biowin2 (Non-Linear Model)     :   0.1278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1912  (months      )
   Biowin4 (Primary Survey Model) :   3.3353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7453
 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):  0.00539 Pa (4.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0197 
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1469 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  571.5
      Log Koc:  2.757 

 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 = 2.108 (BCF = 128.3)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.848E+005  hours   (1.604E+004 days)
    Half-Life from Model Lake : 4.198E+006  hours   (1.749E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0119          18.1         1000       
   Water     9.1             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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