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Search term: MF = 'C_{12}H_{17}NO_{2}'

ChemSpider 2D Image | Isobutyl N-methylanthranilate | C12H17NO2

Isobutyl N-methylanthranilate

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID455495

More details:






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

2-(Méthylamino)benzoate d'isobutyle [French] [ACD/IUPAC Name]
265-798-7 [EINECS]
2-Methylpropyl 2-(methylamino)benzoate
65505-24-0 [RN]
Benzoic acid, 2-(methylamino)-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 2-(methylamino)benzoate [ACD/IUPAC Name]
Isobutyl N-methylanthranilate
Isobutyl-2-(methylamino)benzoat [German] [ACD/IUPAC Name]
[65505-24-0]
2-(methylamino)benzoic acid 2-methylpropyl ester
More...

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

IO2PZH1T3A [DBID]
CCRIS 4693 [DBID]
UNII:IO2PZH1T3A [DBID]
UNII-IO2PZH1T3A [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-yellow Liquid Novochemy [NC-26440]
    • Safety:

      20/21/22 Novochemy [NC-26440]
      20/21/36/37/39 Novochemy [NC-26440]
      GHS07; GHS09 Novochemy [NC-26440]
      H332; H403 Novochemy [NC-26440]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-26440]
      R52/136 Novochemy [NC-26440]
      Warning Novochemy [NC-26440]
  • Gas Chromatography
    • Retention Index (Kovats):

      1606 (estimated with error: 89) NIST Spectra mainlib_285069
    • Retention Index (Normal Alkane):

      1617 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 65505240; 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
      2174 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 65505240; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 296.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 133.4±19.8 °C
Index of Refraction: 1.538
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.20
ACD/KOC (pH 5.5): 1908.94
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.76
ACD/KOC (pH 7.4): 1912.93
Polar Surface Area: 38 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 196.7±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00153  (Modified Grain method)
    Subcooled liquid VP: 0.00345 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):  10.15
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.111E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.9036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3144
   Biowin6 (MITI Non-Linear Model):   0.2027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0302
 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):  0.46 Pa (0.00345 mm Hg)
  Log Koa (Koawin est  ): 9.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000236 
       Mackay model           :  0.000521 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6135 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.5
      Log Koc:  2.214 

 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 = 2.543 (BCF = 349.3)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.338E+004  hours   (557.5 days)
    Half-Life from Model Lake : 1.461E+005  hours   (6087 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.223           13.1         1000       
   Water     13.4            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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