ChemSpider 2D Image | CHEMBRDG-BB 9070883 | C11H13NO3

CHEMBRDG-BB 9070883

  • Molecular FormulaC11H13NO3
  • Average mass207.226 Da
  • Monoisotopic mass207.089539 Da
  • ChemSpider ID741986

More details:

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

28533-44-0 [RN]
3-(2-methylpropanamido)benzoic acid
3-(Isobutyrylamino)benzoesäure [German] [ACD/IUPAC Name]
3-(Isobutyrylamino)benzoic acid [ACD/IUPAC Name]
3-[(2-Methyl-1-oxopropyl)amino]benzoic acid
Acide 3-(isobutyrylamino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2-methyl-1-oxopropyl)amino]- [ACD/Index Name]
CHEMBRDG-BB 9070883
3-(2-methylpropanoylamino)benzoic acid
3-(isobutyrylamino)benzoicacid
More...

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

AO-548/40055117 [DBID]
MFCD00227316 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 438.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 219.3±24.0 °C
    Index of Refraction: 1.588
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.83
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 168.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-007  (Modified Grain method)
    Subcooled liquid VP: 6.43E-006 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):  977.1
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.363E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0359
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7749  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5822
   Biowin6 (MITI Non-Linear Model):   0.5729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1729
 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):  0.000857 Pa (6.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4231 E-12 cm3/molecule-sec
      Half-Life =     1.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.18
      Log Koc:  1.008 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.849E+009  hours   (1.604E+008 days)
    Half-Life from Model Lake : 4.198E+010  hours   (1.749E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       4.97e-006       40           1000       
   Water     24.1            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 697 hr

    Click to predict properties on the Chemicalize site


    Advertisement