ChemSpider 2D Image | Isobutyl anthranilate | C11H15NO2

Isobutyl anthranilate

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID22923

More details:






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

231-938-0 [EINECS]
2-Aminobenzoate d'isobutyle [French] [ACD/IUPAC Name]
7779-77-3 [RN]
Benzoic acid, 2-amino-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 2-aminobenzoate [ACD/IUPAC Name]
Isobutyl anthranilate
Isobutyl-2-aminobenzoat [German] [ACD/IUPAC Name]
[7779-77-3]
2-Aminobenzoic Acid 2-Methylpropyl Ester
2-Aminobenzoic Acid 2-Methylpropyl Ester (en)
More...

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

42VU4JGT90 [DBID]
AI3-03443 [DBID]
CCRIS 6251 [DBID]
FEMA No. 2182 [DBID]
MFCD00053630 [DBID]
UNII:42VU4JGT90 [DBID]
UNII-42VU4JGT90 [DBID]
ZINC02036798 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown liquid Oxford University Chemical Safety Data (No longer updated) More details
      Colourless to pale yellow liquid; Faint orange blossom-like aroma Food and Agriculture Organization of the United Nations 2-Methylpropyl 2-aminobenzoate
    • Stability:

      Stable, but air and light sensitive. Combustible. Hydrolyses under acidic or basicconditions. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1606 (estimated with error: 89) NIST Spectra mainlib_375480, replib_76098
    • Retention Index (Normal Alkane):

      1556 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7779773; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2347 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7779773; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1598 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 7779773; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 147.9±17.4 °C
Index of Refraction: 1.538
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.91
ACD/KOC (pH 5.5): 1012.38
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.95
ACD/KOC (pH 7.4): 1012.78
Polar Surface Area: 52 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 179.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000599  (Modified Grain method)
    Subcooled liquid VP: 0.00183 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):  35.13
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-008  atm-m3/mole
   Group Method:   2.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.336E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -5.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5960
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7774  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3557
   Biowin6 (MITI Non-Linear Model):   0.2721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0494
 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):  0.244 Pa (0.00183 mm Hg)
  Log Koa (Koawin est  ): 9.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  0.000957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000444 
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.0711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3573 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.7
      Log Koc:  2.052 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.122 (BCF = 132.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.406E+004  hours   (1419 days)
    Half-Life from Model Lake : 3.716E+005  hours   (1.548E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.242           6.52         1000       
   Water     19.3            360          1000       
   Soil      79.3            720          1000       
   Sediment  1.19            3.24e+003    0          
     Persistence Time: 620 hr




                    

Click to predict properties on the Chemicalize site






Advertisement