ChemSpider 2D Image | Isopropyl anthranilate | C10H13NO2

Isopropyl anthranilate

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID78932

More details:

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

18189-02-1 [RN]
242-074-9 [EINECS]
2-Aminobenzoate d'isopropyle [French] [ACD/IUPAC Name]
Anthranilic acid, isopropyl ester
Benzoic acid, 2-amino-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-aminobenzoate [ACD/IUPAC Name]
Isopropyl anthranilate
Isopropyl-2-aminobenzoat [German] [ACD/IUPAC Name]
[18189-02-1] [RN]
18075-40-6 [RN]
More...

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

AI3-02577 [DBID]
CCRIS 4693 [DBID]
MFCD00060604 [DBID]
ZINC02169728 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1507 (estimated with error: 89) NIST Spectra mainlib_375476, replib_35079

    • Retention Index (Linear):

      1466 (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: 18189021; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 274.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 134.2±17.4 °C
Index of Refraction: 1.544
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.49
ACD/KOC (pH 5.5): 679.08
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.52
ACD/KOC (pH 7.4): 679.40
Polar Surface Area: 52 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 163.0±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00167  (Modified Grain method)
    Subcooled liquid VP: 0.00406 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):  108.3
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  956.53 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 :   2.16E-008  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.636E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -6.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8084  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3480
   Biowin6 (MITI Non-Linear Model):   0.2672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0234
 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):  0.541 Pa (0.00406 mm Hg)
  Log Koa (Koawin est  ): 9.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-006 
       Octanol/air (Koa) model:  0.000411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0002 
       Mackay model           :  0.000443 
       Octanol/air (Koa) model:  0.0318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5681 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.08
      Log Koc:  1.786 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.744 (BCF = 55.41)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.35E+004  hours   (1396 days)
    Half-Life from Model Lake : 3.655E+005  hours   (1.523E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.43  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.156           2.53         1000       
   Water     21.8            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.503           3.24e+003    0          
     Persistence Time: 547 hr

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